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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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/R1296-29fbd00e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1296-29fbd00e/inputs/seq.fa: 1 curr_seq: _GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCACUAUGGGCGCAGCGUCAAUGACGCUGACGUUACAGGCCAGACAAGAAACACUUGUCUGAUAUAGUGCC 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -293.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.570015 (E_RNA) where: Base-Base interactions energy: -13.044 where: short stacking energy: -13.044 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: -374.621880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621880 (E_RNA) where: Base-Base interactions energy: -162.616 where: short stacking energy: -150.941 Base-Backbone interact. energy: 0.012 local terms energy: -212.017491 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -391.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.923490 (E_RNA) where: Base-Base interactions energy: -182.106 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.239 local terms energy: -209.577943 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -340.168237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168237 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -144.434 Base-Backbone interact. energy: 0.106 local terms energy: -195.450166 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -27.527 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -325.589551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589551 (E_RNA) where: Base-Base interactions energy: -156.518 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.223 local terms energy: -168.848799 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -332.036414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036414 (E_RNA) where: Base-Base interactions energy: -173.977 where: short stacking energy: -115.426 Base-Backbone interact. energy: 1.242 local terms energy: -159.301753 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -292.054980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.054980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.054980 (E_RNA) where: Base-Base interactions energy: -14.567 where: short stacking energy: -14.567 Base-Backbone interact. energy: -0.000 local terms energy: -277.487896 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -292.089618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.089618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.089618 (E_RNA) where: Base-Base interactions energy: -14.564 where: short stacking energy: -14.564 Base-Backbone interact. energy: -0.000 local terms energy: -277.525102 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -60.094 tors. eta vs tors. theta energy: -31.730 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -291.951998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.951998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951998 (E_RNA) where: Base-Base interactions energy: -14.562 where: short stacking energy: -14.562 Base-Backbone interact. energy: -0.000 local terms energy: -277.390128 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -292.085870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085870 (E_RNA) where: Base-Base interactions energy: -14.696 where: short stacking energy: -14.696 Base-Backbone interact. energy: -0.000 local terms energy: -277.390128 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -59.959 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -293.171149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.171149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.171149 (E_RNA) where: Base-Base interactions energy: -14.219 where: short stacking energy: -14.219 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: -439.911779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.911779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.911779 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.954 local terms energy: -208.950594 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -451.954541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954541 (E_RNA) where: Base-Base interactions energy: -262.980 where: short stacking energy: -152.070 Base-Backbone interact. energy: 0.547 local terms energy: -189.521542 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -28.507 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -341.814267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.814267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.814267 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -118.782 Base-Backbone interact. energy: -1.657 local terms energy: -185.651150 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -339.913414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.913414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.913414 (E_RNA) where: Base-Base interactions energy: -173.124 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.222 local terms energy: -166.567319 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -333.665020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.665020 (E_RNA) where: Base-Base interactions energy: -142.838 where: short stacking energy: -100.331 Base-Backbone interact. energy: -1.662 local terms energy: -189.165605 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -20.507 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -281.903190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.903190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.903190 (E_RNA) where: Base-Base interactions energy: -108.929 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.462 local terms energy: -172.512245 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -19.195 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -270.057838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.057838 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.482 local terms energy: -156.249277 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -10.509 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -221.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.031166 (E_RNA) where: Base-Base interactions energy: -91.295 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.389 local terms energy: -129.347648 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: 6.680 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -226.485824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.485824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485824 (E_RNA) where: Base-Base interactions energy: -88.113 where: short stacking energy: -84.542 Base-Backbone interact. energy: -0.112 local terms energy: -138.260920 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -0.758 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -297.787066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.787066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.787066 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.758 local terms energy: -147.955033 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -7.303 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -489.100239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.100239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.100239 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -189.203 Base-Backbone interact. energy: -1.312 local terms energy: -219.566616 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -469.053085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.053085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.053085 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -157.254 Base-Backbone interact. energy: -1.179 local terms energy: -199.878805 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -35.769 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -397.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.383717 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -152.242 Base-Backbone interact. energy: 2.129 local terms energy: -219.196341 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -462.807187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.807187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.807187 (E_RNA) where: Base-Base interactions energy: -278.244 where: short stacking energy: -134.546 Base-Backbone interact. energy: 0.072 local terms energy: -184.635568 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -341.924871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.924871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.924871 (E_RNA) where: Base-Base interactions energy: -162.861 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.439 local terms energy: -178.625577 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -20.641 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -272.438555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.438555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.438555 (E_RNA) where: Base-Base interactions energy: -98.412 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.993 local terms energy: -173.033158 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -19.785 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -275.638151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.638151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.638151 (E_RNA) where: Base-Base interactions energy: -101.417 where: short stacking energy: -87.828 Base-Backbone interact. energy: 1.041 local terms energy: -175.261610 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -11.800 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -231.498442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498442 (E_RNA) where: Base-Base interactions energy: -81.893 where: short stacking energy: -73.095 Base-Backbone interact. energy: -0.751 local terms energy: -148.853485 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: 0.303 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -348.380283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380283 (E_RNA) where: Base-Base interactions energy: -189.544 where: short stacking energy: -102.093 Base-Backbone interact. energy: 0.743 local terms energy: -159.579161 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -9.985 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -219.226256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.226256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.226256 (E_RNA) where: Base-Base interactions energy: -107.689 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.664 local terms energy: -110.873119 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: 9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -556.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173680 (E_RNA) where: Base-Base interactions energy: -322.965 where: short stacking energy: -191.133 Base-Backbone interact. energy: 1.345 local terms energy: -234.553927 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -525.409181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.409181 (E_RNA) where: Base-Base interactions energy: -309.325 where: short stacking energy: -181.490 Base-Backbone interact. energy: -1.115 local terms energy: -214.969215 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -425.372596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.372596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.372596 (E_RNA) where: Base-Base interactions energy: -222.579 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.332 local terms energy: -201.461677 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -30.080 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -504.881490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881490 (E_RNA) where: Base-Base interactions energy: -309.681 where: short stacking energy: -145.354 Base-Backbone interact. energy: -1.419 local terms energy: -193.781231 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -34.888 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -376.430883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.430883 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -115.816 Base-Backbone interact. energy: -1.082 local terms energy: -175.541759 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -316.124913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.124913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.124913 (E_RNA) where: Base-Base interactions energy: -177.109 where: short stacking energy: -109.239 Base-Backbone interact. energy: 0.993 local terms energy: -140.009722 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -252.198614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.198614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.198614 (E_RNA) where: Base-Base interactions energy: -93.811 where: short stacking energy: -81.944 Base-Backbone interact. energy: 3.940 local terms energy: -162.326978 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -9.240 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -403.036700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.036700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036700 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -126.033 Base-Backbone interact. energy: -0.587 local terms energy: -170.028449 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -211.304716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.304716 (E_RNA) where: Base-Base interactions energy: -76.481 where: short stacking energy: -74.453 Base-Backbone interact. energy: -1.748 local terms energy: -133.076036 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -2.080 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -206.592758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.592758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.592758 (E_RNA) where: Base-Base interactions energy: -66.202 where: short stacking energy: -62.910 Base-Backbone interact. energy: -1.327 local terms energy: -139.063770 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -556.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018727 (E_RNA) where: Base-Base interactions energy: -338.584 where: short stacking energy: -181.919 Base-Backbone interact. energy: -2.703 local terms energy: -214.731315 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -543.545252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.545252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545252 (E_RNA) where: Base-Base interactions energy: -315.612 where: short stacking energy: -196.569 Base-Backbone interact. energy: 0.207 local terms energy: -228.139987 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -569.821325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821325 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -175.298 Base-Backbone interact. energy: -1.787 local terms energy: -195.335352 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.884 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -425.463897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.463897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.463897 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -143.605 Base-Backbone interact. energy: -1.654 local terms energy: -182.489224 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -387.880377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.880377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.880377 (E_RNA) where: Base-Base interactions energy: -228.461 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.108 local terms energy: -159.311001 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -401.404046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.404046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.404046 (E_RNA) where: Base-Base interactions energy: -229.346 where: short stacking energy: -128.523 Base-Backbone interact. energy: 1.422 local terms energy: -173.480656 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -25.039 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: 6 Temperature: 1.200000 Total energy: -395.480267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.480267 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.700 local terms energy: -155.399499 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -228.027834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.027834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.027834 (E_RNA) where: Base-Base interactions energy: -86.468 where: short stacking energy: -81.358 Base-Backbone interact. energy: 0.357 local terms energy: -141.916082 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -226.093973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093973 (E_RNA) where: Base-Base interactions energy: -83.897 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.416 local terms energy: -141.780910 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -219.904804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.904804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.904804 (E_RNA) where: Base-Base interactions energy: -74.833 where: short stacking energy: -72.772 Base-Backbone interact. energy: -0.442 local terms energy: -144.629182 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -5.002 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -556.696283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696283 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.770 local terms energy: -220.309528 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -619.084779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.084779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.084779 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -175.024 Base-Backbone interact. energy: -1.228 local terms energy: -221.762185 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -48.086 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -532.256972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.256972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.256972 (E_RNA) where: Base-Base interactions energy: -317.287 where: short stacking energy: -179.923 Base-Backbone interact. energy: 0.632 local terms energy: -215.601583 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -38.801 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -486.841166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.841166 (E_RNA) where: Base-Base interactions energy: -290.889 where: short stacking energy: -134.066 Base-Backbone interact. energy: -2.071 local terms energy: -193.881876 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -453.085050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085050 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -136.750 Base-Backbone interact. energy: 0.047 local terms energy: -168.570741 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -456.600665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.600665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.600665 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -165.964 Base-Backbone interact. energy: -1.850 local terms energy: -199.366018 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -424.757605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.757605 (E_RNA) where: Base-Base interactions energy: -250.535 where: short stacking energy: -133.470 Base-Backbone interact. energy: -2.034 local terms energy: -172.188441 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -279.667153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.667153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.667153 (E_RNA) where: Base-Base interactions energy: -139.416 where: short stacking energy: -82.832 Base-Backbone interact. energy: 0.975 local terms energy: -141.225739 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -2.694 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -230.681135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.681135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.681135 (E_RNA) where: Base-Base interactions energy: -91.390 where: short stacking energy: -87.424 Base-Backbone interact. energy: -1.147 local terms energy: -138.144505 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -210.733847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.733847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.733847 (E_RNA) where: Base-Base interactions energy: -63.457 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.495 local terms energy: -146.782453 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -9.102 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -690.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.310601 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -212.718 Base-Backbone interact. energy: -0.558 local terms energy: -233.789165 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -59.234 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -604.043459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043459 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.472 local terms energy: -216.159268 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -496.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607526 (E_RNA) where: Base-Base interactions energy: -294.497 where: short stacking energy: -163.584 Base-Backbone interact. energy: -1.962 local terms energy: -200.149016 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -44.340 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -454.208995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.208995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.208995 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -149.547 Base-Backbone interact. energy: -2.681 local terms energy: -188.278838 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -495.117037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117037 (E_RNA) where: Base-Base interactions energy: -312.352 where: short stacking energy: -154.158 Base-Backbone interact. energy: 0.429 local terms energy: -183.194009 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -32.383 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -469.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.252912 (E_RNA) where: Base-Base interactions energy: -292.068 where: short stacking energy: -141.472 Base-Backbone interact. energy: -2.132 local terms energy: -175.053307 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -420.668646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.668646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.668646 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -129.958 Base-Backbone interact. energy: -0.606 local terms energy: -161.507767 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -29.914 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: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -299.380216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.380216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.380216 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -96.092 Base-Backbone interact. energy: 0.141 local terms energy: -149.326440 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -13.117 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -213.480843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.480843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.480843 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -68.610 Base-Backbone interact. energy: 0.372 local terms energy: -144.444046 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -210.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.919456 (E_RNA) where: Base-Base interactions energy: -86.019 where: short stacking energy: -75.346 Base-Backbone interact. energy: 0.463 local terms energy: -125.362831 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -687.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.266403 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -211.556 Base-Backbone interact. energy: 1.135 local terms energy: -250.465432 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -56.210 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: 9 Temperature: 0.950000 Total energy: -604.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.916005 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -190.521 Base-Backbone interact. energy: -1.566 local terms energy: -216.704648 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -537.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.711169 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -171.104 Base-Backbone interact. energy: 0.558 local terms energy: -195.726915 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -40.778 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: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -504.181540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.181540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.181540 (E_RNA) where: Base-Base interactions energy: -300.044 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.683 local terms energy: -203.454885 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -41.929 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -409.137554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.137554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.137554 (E_RNA) where: Base-Base interactions energy: -225.548 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.216 local terms energy: -183.373815 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -450.551032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.551032 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.546 local terms energy: -180.400449 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -425.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.066269 (E_RNA) where: Base-Base interactions energy: -248.356 where: short stacking energy: -132.422 Base-Backbone interact. energy: -1.563 local terms energy: -175.146754 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -320.755384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.755384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755384 (E_RNA) where: Base-Base interactions energy: -161.460 where: short stacking energy: -114.209 Base-Backbone interact. energy: 1.720 local terms energy: -161.015938 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -17.063 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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -224.512884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.512884 (E_RNA) where: Base-Base interactions energy: -84.100 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.972 local terms energy: -139.440400 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -0.985 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -206.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.207415 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.697 local terms energy: -125.042456 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: 1.628 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -708.929078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.929078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.929078 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -210.189 Base-Backbone interact. energy: -0.098 local terms energy: -231.991798 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -623.340051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.340051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.340051 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -194.288 Base-Backbone interact. energy: -1.320 local terms energy: -208.867178 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -568.889833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.889833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889833 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -163.702 Base-Backbone interact. energy: -1.899 local terms energy: -203.780714 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -34.223 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -528.392599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392599 (E_RNA) where: Base-Base interactions energy: -330.874 where: short stacking energy: -156.030 Base-Backbone interact. energy: -1.633 local terms energy: -195.885601 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -44.698 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -501.322880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.322880 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -129.198 Base-Backbone interact. energy: 0.186 local terms energy: -187.459256 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -29.490 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -399.375890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.375890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.375890 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.864 local terms energy: -180.903548 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -406.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.555735 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -123.917 Base-Backbone interact. energy: 0.265 local terms energy: -139.664790 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -17.688 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -352.056105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.056105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.056105 (E_RNA) where: Base-Base interactions energy: -216.419 where: short stacking energy: -105.425 Base-Backbone interact. energy: 4.058 local terms energy: -139.695252 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -16.165 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -225.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.923339 (E_RNA) where: Base-Base interactions energy: -97.578 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.806 local terms energy: -127.539996 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -220.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.207978 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -73.319 Base-Backbone interact. energy: 0.494 local terms energy: -125.402904 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: 1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -686.540545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.540545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.540545 (E_RNA) where: Base-Base interactions energy: -459.802 where: short stacking energy: -211.820 Base-Backbone interact. energy: -0.845 local terms energy: -225.894104 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -52.132 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -610.787691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787691 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -181.226 Base-Backbone interact. energy: 1.477 local terms energy: -239.085073 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -48.023 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: 11 Temperature: 1.000000 Total energy: -556.227445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227445 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -158.657 Base-Backbone interact. energy: -1.740 local terms energy: -205.892435 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -598.622570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622570 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -180.227 Base-Backbone interact. energy: -0.742 local terms energy: -215.126062 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -561.952950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952950 (E_RNA) where: Base-Base interactions energy: -357.620 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.926 local terms energy: -203.407256 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -483.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.378730 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -156.078 Base-Backbone interact. energy: -1.330 local terms energy: -188.143585 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -37.657 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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -338.693124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.693124 (E_RNA) where: Base-Base interactions energy: -178.319 where: short stacking energy: -101.782 Base-Backbone interact. energy: -0.492 local terms energy: -159.881711 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -421.517091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.517091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.517091 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -140.061 Base-Backbone interact. energy: -1.331 local terms energy: -146.880383 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -216.674565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.674565 (E_RNA) where: Base-Base interactions energy: -83.125 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.609 local terms energy: -132.940138 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -199.605560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.605560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.605560 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -69.255 Base-Backbone interact. energy: 2.119 local terms energy: -120.879366 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -727.344584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.344584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.344584 (E_RNA) where: Base-Base interactions energy: -484.785 where: short stacking energy: -207.759 Base-Backbone interact. energy: -1.875 local terms energy: -240.684517 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -582.526421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526421 (E_RNA) where: Base-Base interactions energy: -344.504 where: short stacking energy: -199.085 Base-Backbone interact. energy: -1.383 local terms energy: -236.638693 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -623.284366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.284366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284366 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -183.088 Base-Backbone interact. energy: -0.247 local terms energy: -216.943936 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -540.048316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048316 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -171.413 Base-Backbone interact. energy: -1.236 local terms energy: -192.420440 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -34.194 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -574.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035329 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -174.102 Base-Backbone interact. energy: -1.638 local terms energy: -196.001754 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -40.171 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -497.011771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.011771 (E_RNA) where: Base-Base interactions energy: -296.221 where: short stacking energy: -151.401 Base-Backbone interact. energy: -1.110 local terms energy: -199.680116 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -435.992504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.992504 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -119.107 Base-Backbone interact. energy: 0.555 local terms energy: -179.853193 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -298.339551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.339551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.339551 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -99.847 Base-Backbone interact. energy: -0.097 local terms energy: -145.080387 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -13.680 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: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -228.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.501217 (E_RNA) where: Base-Base interactions energy: -81.384 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.434 local terms energy: -146.682744 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -8.380 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -226.100891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100891 (E_RNA) where: Base-Base interactions energy: -101.352 where: short stacking energy: -52.610 Base-Backbone interact. energy: 0.248 local terms energy: -124.996820 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: 7.681 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -730.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.811519 (E_RNA) where: Base-Base interactions energy: -503.010 where: short stacking energy: -225.886 Base-Backbone interact. energy: -0.903 local terms energy: -226.898307 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -53.158 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -648.073923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.073923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.073923 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -190.224 Base-Backbone interact. energy: 0.487 local terms energy: -222.257724 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -34.936 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -621.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.706110 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -181.952 Base-Backbone interact. energy: -2.608 local terms energy: -208.365264 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -589.475084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.475084 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -184.704 Base-Backbone interact. energy: 0.705 local terms energy: -204.025444 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -41.376 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -553.399558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.399558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399558 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -163.919 Base-Backbone interact. energy: 0.854 local terms energy: -189.072418 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -522.349038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.349038 (E_RNA) where: Base-Base interactions energy: -330.418 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.259 local terms energy: -191.672010 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -31.853 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -449.473800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.473800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473800 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -141.087 Base-Backbone interact. energy: 0.313 local terms energy: -154.440396 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -322.183446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.183446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.183446 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.241 local terms energy: -145.668322 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -2.493 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -211.257991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.257991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257991 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -83.266 Base-Backbone interact. energy: 0.171 local terms energy: -117.736369 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -243.459765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.459765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.459765 (E_RNA) where: Base-Base interactions energy: -126.397 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.706 local terms energy: -116.357003 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: 7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -740.871709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.871709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.871709 (E_RNA) where: Base-Base interactions energy: -486.940 where: short stacking energy: -214.621 Base-Backbone interact. energy: -1.145 local terms energy: -252.786632 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -66.019 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -673.896206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.896206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.896206 (E_RNA) where: Base-Base interactions energy: -450.418 where: short stacking energy: -188.490 Base-Backbone interact. energy: -0.784 local terms energy: -222.695002 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -641.011078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.011078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.011078 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -166.452 Base-Backbone interact. energy: -1.676 local terms energy: -228.042849 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -44.525 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -622.897130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.897130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.897130 (E_RNA) where: Base-Base interactions energy: -394.936 where: short stacking energy: -197.087 Base-Backbone interact. energy: -1.643 local terms energy: -226.318290 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -55.470 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -602.853333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.853333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853333 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -172.766 Base-Backbone interact. energy: -3.509 local terms energy: -195.965929 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -485.395022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.395022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.395022 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -143.337 Base-Backbone interact. energy: -1.262 local terms energy: -169.607593 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.049 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: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -406.940975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.940975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.940975 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.199 local terms energy: -155.880784 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -315.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.445519 (E_RNA) where: Base-Base interactions energy: -170.890 where: short stacking energy: -90.113 Base-Backbone interact. energy: 0.056 local terms energy: -144.612138 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -220.523157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.523157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.523157 (E_RNA) where: Base-Base interactions energy: -90.058 where: short stacking energy: -76.623 Base-Backbone interact. energy: -0.593 local terms energy: -129.872438 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -0.451 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -207.313109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.313109 (E_RNA) where: Base-Base interactions energy: -92.372 where: short stacking energy: -80.335 Base-Backbone interact. energy: 1.184 local terms energy: -116.125336 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: 6.446 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -736.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.715170 (E_RNA) where: Base-Base interactions energy: -506.648 where: short stacking energy: -219.646 Base-Backbone interact. energy: 0.104 local terms energy: -230.170972 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -58.842 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: 15 Temperature: 0.950000 Total energy: -674.978897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.978897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.978897 (E_RNA) where: Base-Base interactions energy: -453.899 where: short stacking energy: -199.139 Base-Backbone interact. energy: -1.441 local terms energy: -219.638121 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -46.146 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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -681.708280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.708280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.708280 (E_RNA) where: Base-Base interactions energy: -457.567 where: short stacking energy: -207.833 Base-Backbone interact. energy: 2.723 local terms energy: -226.863818 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -36.091 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -652.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.569944 (E_RNA) where: Base-Base interactions energy: -463.747 where: short stacking energy: -182.653 Base-Backbone interact. energy: -0.839 local terms energy: -187.983595 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -595.391789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391789 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.713 local terms energy: -209.851771 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -39.343 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -476.959657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.959657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959657 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.271 local terms energy: -180.656594 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -27.984 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -397.687188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.687188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.687188 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -112.673 Base-Backbone interact. energy: 2.718 local terms energy: -163.632288 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -16.782 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -318.634851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.634851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.634851 (E_RNA) where: Base-Base interactions energy: -152.343 where: short stacking energy: -88.786 Base-Backbone interact. energy: 3.148 local terms energy: -169.439510 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -6.982 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -212.065688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.065688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.065688 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.673 local terms energy: -128.040761 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: 5.630 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -229.881355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.881355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.881355 (E_RNA) where: Base-Base interactions energy: -113.725 where: short stacking energy: -86.497 Base-Backbone interact. energy: 1.357 local terms energy: -117.513796 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -10.326 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: 16 Temperature: 0.900000 Total energy: -731.890126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.890126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.890126 (E_RNA) where: Base-Base interactions energy: -501.117 where: short stacking energy: -226.668 Base-Backbone interact. energy: -1.904 local terms energy: -228.869124 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -59.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -690.836497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.836497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.836497 (E_RNA) where: Base-Base interactions energy: -458.591 where: short stacking energy: -199.943 Base-Backbone interact. energy: -1.396 local terms energy: -230.849799 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -659.695706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.695706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.695706 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.318 local terms energy: -235.723103 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -52.980 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: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -630.433184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.433184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.433184 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -179.544 Base-Backbone interact. energy: -0.572 local terms energy: -187.461812 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -621.151581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.151581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151581 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -185.806 Base-Backbone interact. energy: 5.187 local terms energy: -221.559347 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -502.860785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.860785 (E_RNA) where: Base-Base interactions energy: -307.788 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.973 local terms energy: -194.100005 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -393.493120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.493120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.493120 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -126.077 Base-Backbone interact. energy: -1.287 local terms energy: -164.116796 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -25.516 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -292.414664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.414664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.414664 (E_RNA) where: Base-Base interactions energy: -155.944 where: short stacking energy: -72.153 Base-Backbone interact. energy: -1.159 local terms energy: -135.311073 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: 1.058 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -228.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220318 (E_RNA) where: Base-Base interactions energy: -77.523 where: short stacking energy: -44.989 Base-Backbone interact. energy: 0.984 local terms energy: -151.682082 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: 6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -202.254185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.254185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.254185 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -69.832 Base-Backbone interact. energy: 0.311 local terms energy: -122.682815 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: 5.695 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -733.102357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.102357 (E_RNA) where: Base-Base interactions energy: -507.272 where: short stacking energy: -232.406 Base-Backbone interact. energy: -0.703 local terms energy: -225.127115 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -22.850 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -672.081990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081990 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -198.116 Base-Backbone interact. energy: -1.298 local terms energy: -229.536765 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -53.516 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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -653.874950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.874950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874950 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.253 local terms energy: -215.659509 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -620.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.529406 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -186.896 Base-Backbone interact. energy: -2.398 local terms energy: -211.936575 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -44.261 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -611.340463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340463 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -177.711 Base-Backbone interact. energy: 0.426 local terms energy: -203.431158 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -44.073 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: 17 Temperature: 1.150000 Total energy: -473.403978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.403978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403978 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -139.110 Base-Backbone interact. energy: 2.362 local terms energy: -177.516065 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -381.469574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.469574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.469574 (E_RNA) where: Base-Base interactions energy: -224.790 where: short stacking energy: -133.902 Base-Backbone interact. energy: -1.438 local terms energy: -155.241858 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -334.888091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.888091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.888091 (E_RNA) where: Base-Base interactions energy: -189.145 where: short stacking energy: -86.679 Base-Backbone interact. energy: 0.261 local terms energy: -146.004452 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -5.723 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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -237.233664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.233664 (E_RNA) where: Base-Base interactions energy: -101.234 where: short stacking energy: -59.727 Base-Backbone interact. energy: 1.298 local terms energy: -137.297301 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: 10.293 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -201.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996517 (E_RNA) where: Base-Base interactions energy: -63.783 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.636 local terms energy: -137.577599 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -689.543470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.543470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.543470 (E_RNA) where: Base-Base interactions energy: -472.790 where: short stacking energy: -209.221 Base-Backbone interact. energy: 0.512 local terms energy: -217.265164 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -701.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.201846 (E_RNA) where: Base-Base interactions energy: -478.058 where: short stacking energy: -203.847 Base-Backbone interact. energy: -0.573 local terms energy: -222.571003 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -52.106 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: 18 Temperature: 1.000000 Total energy: -672.702664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.702664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.702664 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -211.572 Base-Backbone interact. energy: -1.184 local terms energy: -214.472990 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -625.309040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.309040 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -179.373 Base-Backbone interact. energy: -0.210 local terms energy: -199.956918 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -39.099 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: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -596.409443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409443 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -168.117 Base-Backbone interact. energy: -1.570 local terms energy: -208.065171 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -39.091 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -500.638848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638848 (E_RNA) where: Base-Base interactions energy: -321.308 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.165 local terms energy: -179.166064 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -34.013 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -388.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.638397 (E_RNA) where: Base-Base interactions energy: -221.601 where: short stacking energy: -124.826 Base-Backbone interact. energy: 1.658 local terms energy: -168.695527 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -21.626 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -339.491503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491503 (E_RNA) where: Base-Base interactions energy: -181.508 where: short stacking energy: -97.265 Base-Backbone interact. energy: -1.099 local terms energy: -156.883599 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -27.649 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: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -239.614871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.614871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.614871 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -72.024 Base-Backbone interact. energy: 2.425 local terms energy: -143.857898 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -237.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.065938 (E_RNA) where: Base-Base interactions energy: -96.176 where: short stacking energy: -59.863 Base-Backbone interact. energy: -2.373 local terms energy: -138.517455 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: 3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -718.115261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.115261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.115261 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -193.582 Base-Backbone interact. energy: -1.474 local terms energy: -222.906410 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -51.981 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -726.876526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.876526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.876526 (E_RNA) where: Base-Base interactions energy: -506.036 where: short stacking energy: -199.224 Base-Backbone interact. energy: -2.691 local terms energy: -218.149215 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -54.588 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -672.432240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.432240 (E_RNA) where: Base-Base interactions energy: -454.920 where: short stacking energy: -211.081 Base-Backbone interact. energy: -0.414 local terms energy: -217.098634 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -58.874 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: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -596.714891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714891 (E_RNA) where: Base-Base interactions energy: -384.488 where: short stacking energy: -178.595 Base-Backbone interact. energy: -2.028 local terms energy: -210.199055 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -650.506340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.506340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.506340 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -201.479 Base-Backbone interact. energy: 1.937 local terms energy: -208.459891 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -39.784 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -543.491214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.491214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.491214 (E_RNA) where: Base-Base interactions energy: -354.675 where: short stacking energy: -153.099 Base-Backbone interact. energy: -1.354 local terms energy: -187.462299 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -35.971 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -383.329886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.329886 (E_RNA) where: Base-Base interactions energy: -204.518 where: short stacking energy: -121.998 Base-Backbone interact. energy: 0.659 local terms energy: -179.470548 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -308.518670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518670 (E_RNA) where: Base-Base interactions energy: -157.788 where: short stacking energy: -90.229 Base-Backbone interact. energy: -1.972 local terms energy: -148.758553 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -9.923 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -254.189071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.189071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.189071 (E_RNA) where: Base-Base interactions energy: -122.371 where: short stacking energy: -77.736 Base-Backbone interact. energy: -0.867 local terms energy: -130.951189 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -8.325 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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -205.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.493430 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -50.651 Base-Backbone interact. energy: -0.814 local terms energy: -133.541448 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -746.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.860169 (E_RNA) where: Base-Base interactions energy: -503.967 where: short stacking energy: -223.288 Base-Backbone interact. energy: -1.610 local terms energy: -241.282536 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -718.895629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.895629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.895629 (E_RNA) where: Base-Base interactions energy: -486.984 where: short stacking energy: -217.025 Base-Backbone interact. energy: 0.114 local terms energy: -232.025759 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -693.720161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.720161 (E_RNA) where: Base-Base interactions energy: -486.005 where: short stacking energy: -215.940 Base-Backbone interact. energy: -1.551 local terms energy: -206.163650 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -56.210 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -617.430782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.430782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430782 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.625 local terms energy: -214.468769 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -50.921 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -610.304801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.304801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304801 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -176.819 Base-Backbone interact. energy: 2.371 local terms energy: -195.433457 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -42.563 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -560.267499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267499 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -177.346 Base-Backbone interact. energy: -2.171 local terms energy: -184.095533 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.554 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -382.488238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.488238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.488238 (E_RNA) where: Base-Base interactions energy: -200.647 where: short stacking energy: -106.681 Base-Backbone interact. energy: -1.451 local terms energy: -180.390334 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -26.270 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -308.214313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.214313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.214313 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.428 local terms energy: -163.743860 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -2.543 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -222.705501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.705501 (E_RNA) where: Base-Base interactions energy: -94.486 where: short stacking energy: -51.179 Base-Backbone interact. energy: 1.792 local terms energy: -130.010810 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: 8.870 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -187.389848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.389848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.389848 (E_RNA) where: Base-Base interactions energy: -60.257 where: short stacking energy: -43.058 Base-Backbone interact. energy: 4.508 local terms energy: -131.639948 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: 9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -721.191765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.191765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.191765 (E_RNA) where: Base-Base interactions energy: -493.730 where: short stacking energy: -203.901 Base-Backbone interact. energy: -1.947 local terms energy: -225.514932 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -47.790 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -714.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.134176 (E_RNA) where: Base-Base interactions energy: -485.131 where: short stacking energy: -217.299 Base-Backbone interact. energy: -0.773 local terms energy: -228.230251 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -695.636739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.636739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.636739 (E_RNA) where: Base-Base interactions energy: -482.600 where: short stacking energy: -206.089 Base-Backbone interact. energy: -0.809 local terms energy: -212.227658 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -53.275 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -597.657337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657337 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -191.398 Base-Backbone interact. energy: 6.928 local terms energy: -206.419385 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -47.984 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -570.164848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164848 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.675 local terms energy: -198.208506 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -560.010578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010578 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -167.653 Base-Backbone interact. energy: -2.327 local terms energy: -203.957135 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.794 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -365.693800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693800 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -107.045 Base-Backbone interact. energy: -1.232 local terms energy: -163.596055 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -279.079682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.079682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.079682 (E_RNA) where: Base-Base interactions energy: -140.426 where: short stacking energy: -84.773 Base-Backbone interact. energy: -1.328 local terms energy: -137.324960 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -6.902 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -229.892348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.892348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.892348 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.535 local terms energy: -134.070590 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -14.781 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -212.998754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.998754 (E_RNA) where: Base-Base interactions energy: -77.354 where: short stacking energy: -51.855 Base-Backbone interact. energy: 2.308 local terms energy: -137.952813 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: 13.111 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -736.212797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.212797 (E_RNA) where: Base-Base interactions energy: -497.840 where: short stacking energy: -207.882 Base-Backbone interact. energy: -0.902 local terms energy: -237.470403 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -54.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -689.994825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.994825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.994825 (E_RNA) where: Base-Base interactions energy: -473.874 where: short stacking energy: -190.496 Base-Backbone interact. energy: -2.048 local terms energy: -214.072097 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -47.802 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -723.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.799697 (E_RNA) where: Base-Base interactions energy: -506.695 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.487 local terms energy: -216.618183 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -48.854 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: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -629.173607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.173607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.173607 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -185.874 Base-Backbone interact. energy: 2.847 local terms energy: -210.296079 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -627.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.773990 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -187.055 Base-Backbone interact. energy: -0.602 local terms energy: -208.332980 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -529.756825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.756825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.756825 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.289 local terms energy: -198.046002 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -384.869767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.869767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.869767 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -101.597 Base-Backbone interact. energy: 0.186 local terms energy: -169.605593 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -19.769 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -315.258653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.258653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.258653 (E_RNA) where: Base-Base interactions energy: -155.391 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.447 local terms energy: -159.419996 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -3.194 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -218.756275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.756275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.756275 (E_RNA) where: Base-Base interactions energy: -79.357 where: short stacking energy: -66.310 Base-Backbone interact. energy: 2.496 local terms energy: -141.895490 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: 0.684 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -210.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.242988 (E_RNA) where: Base-Base interactions energy: -83.727 where: short stacking energy: -75.187 Base-Backbone interact. energy: -0.504 local terms energy: -126.011955 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: 6.433 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -722.003526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.003526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.003526 (E_RNA) where: Base-Base interactions energy: -497.654 where: short stacking energy: -206.952 Base-Backbone interact. energy: 1.062 local terms energy: -225.411947 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -727.315186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.315186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.315186 (E_RNA) where: Base-Base interactions energy: -498.862 where: short stacking energy: -210.784 Base-Backbone interact. energy: -1.370 local terms energy: -227.083506 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -668.586620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.586620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586620 (E_RNA) where: Base-Base interactions energy: -476.330 where: short stacking energy: -189.564 Base-Backbone interact. energy: -0.409 local terms energy: -191.848047 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -687.810308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.810308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.810308 (E_RNA) where: Base-Base interactions energy: -468.840 where: short stacking energy: -208.008 Base-Backbone interact. energy: -0.493 local terms energy: -218.477597 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -613.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023798 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -184.431 Base-Backbone interact. energy: 1.255 local terms energy: -188.562402 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -40.641 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -535.932023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.932023 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -176.586 Base-Backbone interact. energy: 0.554 local terms energy: -200.410569 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -386.320304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320304 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -124.705 Base-Backbone interact. energy: 0.294 local terms energy: -165.838207 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -25.105 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: 23 Temperature: 1.250000 Total energy: -283.166845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.166845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166845 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -96.913 Base-Backbone interact. energy: 1.040 local terms energy: -136.950556 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -7.131 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: 23 Temperature: 1.300000 Total energy: -280.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.027111 (E_RNA) where: Base-Base interactions energy: -134.098 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.603 local terms energy: -145.325782 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -9.646 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -216.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.937376 (E_RNA) where: Base-Base interactions energy: -77.948 where: short stacking energy: -72.042 Base-Backbone interact. energy: 3.188 local terms energy: -142.177532 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -13.863 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -732.988269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.988269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.988269 (E_RNA) where: Base-Base interactions energy: -509.523 where: short stacking energy: -218.109 Base-Backbone interact. energy: -1.259 local terms energy: -222.206194 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -49.305 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -738.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.385471 (E_RNA) where: Base-Base interactions energy: -511.709 where: short stacking energy: -208.291 Base-Backbone interact. energy: -2.263 local terms energy: -224.413553 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -34.483 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -724.456827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.456827 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -219.011 Base-Backbone interact. energy: -0.822 local terms energy: -234.092364 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -64.929 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -642.337220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.337220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.337220 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -186.523 Base-Backbone interact. energy: 0.503 local terms energy: -208.286712 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -596.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576042 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.394 local terms energy: -202.897394 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -499.198887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.198887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.198887 (E_RNA) where: Base-Base interactions energy: -301.767 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.669 local terms energy: -196.763309 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -36.720 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: 24 Temperature: 1.200000 Total energy: -370.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.598051 (E_RNA) where: Base-Base interactions energy: -204.717 where: short stacking energy: -124.144 Base-Backbone interact. energy: 0.214 local terms energy: -166.094914 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -297.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.823671 (E_RNA) where: Base-Base interactions energy: -159.001 where: short stacking energy: -94.600 Base-Backbone interact. energy: -1.096 local terms energy: -137.726198 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -0.455 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -219.759602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.759602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.759602 (E_RNA) where: Base-Base interactions energy: -80.505 where: short stacking energy: -71.507 Base-Backbone interact. energy: 6.642 local terms energy: -145.896439 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -1.717 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -251.050574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.050574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.050574 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -88.171 Base-Backbone interact. energy: 3.549 local terms energy: -119.150728 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -3.066 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -728.943819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.943819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.943819 (E_RNA) where: Base-Base interactions energy: -486.066 where: short stacking energy: -203.270 Base-Backbone interact. energy: -2.307 local terms energy: -240.571246 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -783.187660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.187660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.187660 (E_RNA) where: Base-Base interactions energy: -543.514 where: short stacking energy: -236.628 Base-Backbone interact. energy: -1.073 local terms energy: -238.600263 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -763.840247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.840247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.840247 (E_RNA) where: Base-Base interactions energy: -535.737 where: short stacking energy: -218.356 Base-Backbone interact. energy: 2.474 local terms energy: -230.576848 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -35.629 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -632.732680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.732680 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -193.541 Base-Backbone interact. energy: 0.195 local terms energy: -205.636354 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.764 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -587.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216923 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -171.363 Base-Backbone interact. energy: -1.952 local terms energy: -196.397105 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -38.671 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: 25 Temperature: 1.150000 Total energy: -531.494328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.494328 (E_RNA) where: Base-Base interactions energy: -338.927 where: short stacking energy: -159.926 Base-Backbone interact. energy: -1.951 local terms energy: -190.616675 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -380.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088985 (E_RNA) where: Base-Base interactions energy: -197.395 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.786 local terms energy: -181.907547 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -238.538446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.538446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.538446 (E_RNA) where: Base-Base interactions energy: -84.583 where: short stacking energy: -73.056 Base-Backbone interact. energy: -2.093 local terms energy: -151.862727 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -296.795289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.795289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.795289 (E_RNA) where: Base-Base interactions energy: -127.362 where: short stacking energy: -90.151 Base-Backbone interact. energy: 1.396 local terms energy: -170.828684 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -14.064 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -285.553337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.553337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.553337 (E_RNA) where: Base-Base interactions energy: -146.928 where: short stacking energy: -82.504 Base-Backbone interact. energy: -1.129 local terms energy: -137.496165 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -4.961 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -809.915907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.915907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.915907 (E_RNA) where: Base-Base interactions energy: -560.172 where: short stacking energy: -240.428 Base-Backbone interact. energy: -0.143 local terms energy: -249.601037 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -719.219048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.219048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.219048 (E_RNA) where: Base-Base interactions energy: -477.272 where: short stacking energy: -211.705 Base-Backbone interact. energy: -2.831 local terms energy: -239.116480 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -59.223 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -743.679615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.679615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.679615 (E_RNA) where: Base-Base interactions energy: -519.055 where: short stacking energy: -201.138 Base-Backbone interact. energy: -1.874 local terms energy: -222.749895 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -59.114 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -628.817721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.817721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.817721 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.145 local terms energy: -213.818512 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -616.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.155316 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -170.266 Base-Backbone interact. energy: 1.543 local terms energy: -210.956945 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -47.383 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -531.596197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.596197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596197 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -145.545 Base-Backbone interact. energy: -1.021 local terms energy: -203.113670 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -41.163 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -437.399138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.399138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.399138 (E_RNA) where: Base-Base interactions energy: -254.390 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.130 local terms energy: -182.878693 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -37.217 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -235.214170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.214170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.214170 (E_RNA) where: Base-Base interactions energy: -93.524 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.399 local terms energy: -141.291490 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 0.576 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -314.043550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.043550 (E_RNA) where: Base-Base interactions energy: -163.098 where: short stacking energy: -86.387 Base-Backbone interact. energy: -0.760 local terms energy: -150.185671 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -299.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.903294 (E_RNA) where: Base-Base interactions energy: -175.828 where: short stacking energy: -100.361 Base-Backbone interact. energy: 2.548 local terms energy: -126.622834 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -798.076086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.076086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.076086 (E_RNA) where: Base-Base interactions energy: -546.959 where: short stacking energy: -236.284 Base-Backbone interact. energy: -0.561 local terms energy: -250.556140 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -731.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.472629 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -215.692 Base-Backbone interact. energy: 0.503 local terms energy: -238.260588 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -743.795290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.795290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.795290 (E_RNA) where: Base-Base interactions energy: -527.942 where: short stacking energy: -202.656 Base-Backbone interact. energy: 0.123 local terms energy: -215.976862 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -51.116 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -633.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.463277 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -197.120 Base-Backbone interact. energy: -0.965 local terms energy: -209.573694 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -612.852132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852132 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -181.827 Base-Backbone interact. energy: -1.544 local terms energy: -204.321414 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -487.740970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.740970 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -139.717 Base-Backbone interact. energy: -1.337 local terms energy: -182.397724 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -28.808 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -390.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.132865 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -113.148 Base-Backbone interact. energy: 1.321 local terms energy: -175.259011 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -21.619 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: 27 Temperature: 1.250000 Total energy: -312.961010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.961010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.961010 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -87.972 Base-Backbone interact. energy: -1.282 local terms energy: -147.150243 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -7.052 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -231.814052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.814052 (E_RNA) where: Base-Base interactions energy: -99.520 where: short stacking energy: -76.707 Base-Backbone interact. energy: -0.398 local terms energy: -131.895936 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: 2.377 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -298.318594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.318594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.318594 (E_RNA) where: Base-Base interactions energy: -137.924 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.999 local terms energy: -159.395385 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -35.815 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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -800.785738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.785738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.785738 (E_RNA) where: Base-Base interactions energy: -557.712 where: short stacking energy: -236.939 Base-Backbone interact. energy: -0.368 local terms energy: -242.706214 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -701.266167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.266167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.266167 (E_RNA) where: Base-Base interactions energy: -474.831 where: short stacking energy: -189.548 Base-Backbone interact. energy: -1.347 local terms energy: -225.088586 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -48.746 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: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -764.998404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.998404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.998404 (E_RNA) where: Base-Base interactions energy: -529.755 where: short stacking energy: -212.471 Base-Backbone interact. energy: -2.216 local terms energy: -233.027826 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -59.396 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -617.960342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.960342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.960342 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -164.024 Base-Backbone interact. energy: -1.086 local terms energy: -217.606990 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -637.883625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.883625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.883625 (E_RNA) where: Base-Base interactions energy: -423.105 where: short stacking energy: -182.814 Base-Backbone interact. energy: -1.287 local terms energy: -213.491721 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -54.769 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -495.014229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.014229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.014229 (E_RNA) where: Base-Base interactions energy: -301.311 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.357 local terms energy: -193.345438 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -407.072769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.072769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.072769 (E_RNA) where: Base-Base interactions energy: -243.206 where: short stacking energy: -138.899 Base-Backbone interact. energy: 3.018 local terms energy: -166.884044 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -27.510 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -274.750366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.750366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750366 (E_RNA) where: Base-Base interactions energy: -130.725 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.688 local terms energy: -143.337287 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -256.608471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.608471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.608471 (E_RNA) where: Base-Base interactions energy: -123.617 where: short stacking energy: -68.050 Base-Backbone interact. energy: -1.885 local terms energy: -131.106631 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: 5.388 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -205.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.872353 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -51.776 Base-Backbone interact. energy: -1.835 local terms energy: -123.908788 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: 10.213 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -820.116473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.116473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.116473 (E_RNA) where: Base-Base interactions energy: -563.729 where: short stacking energy: -240.969 Base-Backbone interact. energy: -0.355 local terms energy: -256.032422 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -781.015856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.015856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.015856 (E_RNA) where: Base-Base interactions energy: -548.515 where: short stacking energy: -216.082 Base-Backbone interact. energy: -2.204 local terms energy: -230.296950 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -28.625 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -703.301231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.301231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.301231 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -205.745 Base-Backbone interact. energy: -3.294 local terms energy: -230.266006 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -57.257 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -618.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.032323 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -176.345 Base-Backbone interact. energy: 0.450 local terms energy: -199.571683 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -595.606541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606541 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.744 local terms energy: -200.377100 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -537.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484690 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.017 local terms energy: -208.274152 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -39.385 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -388.815465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.815465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.815465 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -127.067 Base-Backbone interact. energy: 1.858 local terms energy: -183.712457 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -261.540761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.540761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.540761 (E_RNA) where: Base-Base interactions energy: -100.603 where: short stacking energy: -83.909 Base-Backbone interact. energy: 0.844 local terms energy: -161.782236 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -16.083 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -209.915114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.915114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915114 (E_RNA) where: Base-Base interactions energy: -79.161 where: short stacking energy: -64.769 Base-Backbone interact. energy: 0.577 local terms energy: -131.331101 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -195.122490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.122490 (E_RNA) where: Base-Base interactions energy: -67.630 where: short stacking energy: -66.354 Base-Backbone interact. energy: 1.378 local terms energy: -128.870548 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: 4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -820.126417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.126417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.126417 (E_RNA) where: Base-Base interactions energy: -557.482 where: short stacking energy: -247.426 Base-Backbone interact. energy: -1.206 local terms energy: -261.438990 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -74.555 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -794.136968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.136968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.136968 (E_RNA) where: Base-Base interactions energy: -550.830 where: short stacking energy: -214.617 Base-Backbone interact. energy: -0.977 local terms energy: -242.330740 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -56.492 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -713.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.303601 (E_RNA) where: Base-Base interactions energy: -486.104 where: short stacking energy: -209.023 Base-Backbone interact. energy: 0.193 local terms energy: -227.392699 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -59.043 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -645.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.120276 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.701 local terms energy: -216.097843 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -627.587592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.587592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.587592 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -195.924 Base-Backbone interact. energy: -0.998 local terms energy: -206.190762 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -47.901 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -524.186487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186487 (E_RNA) where: Base-Base interactions energy: -335.316 where: short stacking energy: -160.460 Base-Backbone interact. energy: 2.522 local terms energy: -191.392844 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -46.528 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -371.476889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.476889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.476889 (E_RNA) where: Base-Base interactions energy: -178.811 where: short stacking energy: -108.832 Base-Backbone interact. energy: -0.408 local terms energy: -192.258373 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -20.136 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -240.318818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.318818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.318818 (E_RNA) where: Base-Base interactions energy: -89.922 where: short stacking energy: -85.748 Base-Backbone interact. energy: 2.667 local terms energy: -153.062885 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -8.455 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -239.664845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.664845 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -78.059 Base-Backbone interact. energy: 0.402 local terms energy: -139.074643 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: 0.716 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -200.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.942504 (E_RNA) where: Base-Base interactions energy: -60.876 where: short stacking energy: -55.303 Base-Backbone interact. energy: -1.855 local terms energy: -138.211249 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -821.745470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.745470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.745470 (E_RNA) where: Base-Base interactions energy: -563.325 where: short stacking energy: -234.899 Base-Backbone interact. energy: -0.817 local terms energy: -257.603996 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.857 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -770.436856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.436856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.436856 (E_RNA) where: Base-Base interactions energy: -533.698 where: short stacking energy: -215.497 Base-Backbone interact. energy: 0.095 local terms energy: -236.833719 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -64.284 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -704.522639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.522639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.522639 (E_RNA) where: Base-Base interactions energy: -488.060 where: short stacking energy: -210.971 Base-Backbone interact. energy: 0.064 local terms energy: -216.526034 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -655.711579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.711579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.711579 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -190.536 Base-Backbone interact. energy: -0.643 local terms energy: -233.862341 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -34.999 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: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -613.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523266 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -164.518 Base-Backbone interact. energy: -1.294 local terms energy: -203.449533 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -38.418 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -547.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.601493 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.737 local terms energy: -205.554869 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -398.102017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.102017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.102017 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -120.353 Base-Backbone interact. energy: -1.189 local terms energy: -164.351102 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -20.953 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: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -228.611936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.611936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.611936 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.308 local terms energy: -145.040377 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -4.476 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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -212.554349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.554349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.554349 (E_RNA) where: Base-Base interactions energy: -92.568 where: short stacking energy: -75.669 Base-Backbone interact. energy: 6.474 local terms energy: -126.460424 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -232.373367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.373367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.373367 (E_RNA) where: Base-Base interactions energy: -82.690 where: short stacking energy: -52.005 Base-Backbone interact. energy: 0.791 local terms energy: -150.474745 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: 2.708 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -826.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.304911 (E_RNA) where: Base-Base interactions energy: -562.550 where: short stacking energy: -245.746 Base-Backbone interact. energy: 0.621 local terms energy: -264.375216 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -70.635 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -761.630582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.630582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.630582 (E_RNA) where: Base-Base interactions energy: -524.739 where: short stacking energy: -192.498 Base-Backbone interact. energy: -2.146 local terms energy: -234.745363 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -703.997247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.997247 (E_RNA) where: Base-Base interactions energy: -461.713 where: short stacking energy: -206.213 Base-Backbone interact. energy: -2.253 local terms energy: -240.031136 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -34.739 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -646.752723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.752723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.752723 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -204.006 Base-Backbone interact. energy: -0.565 local terms energy: -213.369455 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -48.095 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -632.571467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.571467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.571467 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -175.889 Base-Backbone interact. energy: 0.527 local terms energy: -207.626559 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -42.672 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -535.694335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.694335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694335 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -161.828 Base-Backbone interact. energy: 1.338 local terms energy: -197.228651 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -444.241809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.241809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.241809 (E_RNA) where: Base-Base interactions energy: -282.974 where: short stacking energy: -136.853 Base-Backbone interact. energy: -1.295 local terms energy: -159.973613 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -30.668 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -262.059978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.059978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.059978 (E_RNA) where: Base-Base interactions energy: -108.962 where: short stacking energy: -72.665 Base-Backbone interact. energy: 0.006 local terms energy: -153.104536 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -216.390477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.390477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.390477 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -61.901 Base-Backbone interact. energy: 2.786 local terms energy: -150.765249 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: 2.225 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -223.386755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.386755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.386755 (E_RNA) where: Base-Base interactions energy: -89.375 where: short stacking energy: -63.218 Base-Backbone interact. energy: 0.351 local terms energy: -134.363173 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -833.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.705446 (E_RNA) where: Base-Base interactions energy: -597.180 where: short stacking energy: -243.363 Base-Backbone interact. energy: -1.002 local terms energy: -235.523072 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -759.983975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.983975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.983975 (E_RNA) where: Base-Base interactions energy: -531.061 where: short stacking energy: -207.916 Base-Backbone interact. energy: -0.867 local terms energy: -228.055524 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -59.530 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: 33 Temperature: 1.000000 Total energy: -716.304015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.304015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.304015 (E_RNA) where: Base-Base interactions energy: -481.496 where: short stacking energy: -217.025 Base-Backbone interact. energy: -1.372 local terms energy: -233.436117 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -38.779 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -647.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.537787 (E_RNA) where: Base-Base interactions energy: -438.021 where: short stacking energy: -203.819 Base-Backbone interact. energy: -2.000 local terms energy: -207.516995 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -637.126485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.126485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.126485 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -175.372 Base-Backbone interact. energy: -1.336 local terms energy: -215.305338 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.028 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -556.380926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380926 (E_RNA) where: Base-Base interactions energy: -358.821 where: short stacking energy: -168.840 Base-Backbone interact. energy: -1.492 local terms energy: -196.067252 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -45.276 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -440.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.871157 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.814 local terms energy: -167.227748 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -257.582258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582258 (E_RNA) where: Base-Base interactions energy: -124.429 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.673 local terms energy: -132.479636 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -3.365 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -211.200017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.200017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.200017 (E_RNA) where: Base-Base interactions energy: -76.304 where: short stacking energy: -38.651 Base-Backbone interact. energy: -1.750 local terms energy: -133.145988 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: 1.125 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -245.337994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.337994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.337994 (E_RNA) where: Base-Base interactions energy: -105.170 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.026 local terms energy: -140.142001 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: 1.285 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: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -806.077061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.077061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.077061 (E_RNA) where: Base-Base interactions energy: -562.835 where: short stacking energy: -243.791 Base-Backbone interact. energy: -1.411 local terms energy: -241.830280 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -754.779962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.779962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.779962 (E_RNA) where: Base-Base interactions energy: -526.864 where: short stacking energy: -214.711 Base-Backbone interact. energy: -2.033 local terms energy: -225.883257 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -35.820 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -722.402701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.402701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.402701 (E_RNA) where: Base-Base interactions energy: -505.979 where: short stacking energy: -210.678 Base-Backbone interact. energy: -0.048 local terms energy: -216.375743 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -646.054299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.054299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.054299 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -191.689 Base-Backbone interact. energy: -1.166 local terms energy: -217.062403 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -643.343085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.343085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.343085 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -172.583 Base-Backbone interact. energy: 0.407 local terms energy: -199.497223 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -534.816736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.816736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816736 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.121 local terms energy: -206.750091 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -46.861 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -387.950159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.950159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.950159 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.813 local terms energy: -163.385872 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -22.322 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: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -226.491650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.491650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.491650 (E_RNA) where: Base-Base interactions energy: -102.127 where: short stacking energy: -70.389 Base-Backbone interact. energy: -1.427 local terms energy: -122.937356 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: 1.635 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -232.050676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.050676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.050676 (E_RNA) where: Base-Base interactions energy: -93.479 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.995 local terms energy: -137.576483 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -191.922987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.922987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.922987 (E_RNA) where: Base-Base interactions energy: -61.706 where: short stacking energy: -51.727 Base-Backbone interact. energy: 0.429 local terms energy: -130.645618 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: 10.197 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: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -805.580002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.580002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.580002 (E_RNA) where: Base-Base interactions energy: -553.291 where: short stacking energy: -237.312 Base-Backbone interact. energy: -0.802 local terms energy: -251.486826 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -69.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -765.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.172180 (E_RNA) where: Base-Base interactions energy: -533.033 where: short stacking energy: -218.037 Base-Backbone interact. energy: -1.911 local terms energy: -230.227810 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -728.354276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.354276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.354276 (E_RNA) where: Base-Base interactions energy: -500.638 where: short stacking energy: -213.280 Base-Backbone interact. energy: 0.902 local terms energy: -228.618334 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -654.728700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.728700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.728700 (E_RNA) where: Base-Base interactions energy: -448.986 where: short stacking energy: -202.789 Base-Backbone interact. energy: -0.789 local terms energy: -204.953559 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.712 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -606.849453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849453 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.301 local terms energy: -201.183625 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -41.815 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: 35 Temperature: 1.150000 Total energy: -523.335956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.335956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.335956 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.160 local terms energy: -182.143832 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -35.468 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -394.354630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.354630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.354630 (E_RNA) where: Base-Base interactions energy: -214.602 where: short stacking energy: -136.060 Base-Backbone interact. energy: -1.544 local terms energy: -178.208433 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.309 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -249.224707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.224707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.224707 (E_RNA) where: Base-Base interactions energy: -105.640 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.495 local terms energy: -143.089014 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -10.888 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -225.927256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.927256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.927256 (E_RNA) where: Base-Base interactions energy: -81.151 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.622 local terms energy: -144.154387 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: 8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -209.918271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.918271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.918271 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -49.696 Base-Backbone interact. energy: -1.822 local terms energy: -129.740875 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: 11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -802.017273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.017273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.017273 (E_RNA) where: Base-Base interactions energy: -555.749 where: short stacking energy: -242.692 Base-Backbone interact. energy: 0.884 local terms energy: -247.152546 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -71.474 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: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -772.818043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.818043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.818043 (E_RNA) where: Base-Base interactions energy: -533.194 where: short stacking energy: -209.615 Base-Backbone interact. energy: -0.251 local terms energy: -239.373091 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -61.466 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -715.915098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.915098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.915098 (E_RNA) where: Base-Base interactions energy: -501.246 where: short stacking energy: -214.372 Base-Backbone interact. energy: 0.091 local terms energy: -214.759482 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -54.292 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -653.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.657140 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -195.014 Base-Backbone interact. energy: -0.910 local terms energy: -204.496921 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -573.170410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170410 (E_RNA) where: Base-Base interactions energy: -375.681 where: short stacking energy: -175.951 Base-Backbone interact. energy: -2.880 local terms energy: -194.609495 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -43.264 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -529.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.601180 (E_RNA) where: Base-Base interactions energy: -326.768 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.646 local terms energy: -202.186771 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -33.872 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -404.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.229426 (E_RNA) where: Base-Base interactions energy: -211.728 where: short stacking energy: -125.821 Base-Backbone interact. energy: -1.856 local terms energy: -190.646105 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -24.251 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -306.774422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.774422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.774422 (E_RNA) where: Base-Base interactions energy: -146.438 where: short stacking energy: -104.636 Base-Backbone interact. energy: -1.850 local terms energy: -158.486378 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -23.253 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -224.445649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.445649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.445649 (E_RNA) where: Base-Base interactions energy: -97.851 where: short stacking energy: -86.740 Base-Backbone interact. energy: 0.122 local terms energy: -126.716465 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -10.955 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -216.686965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.686965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.686965 (E_RNA) where: Base-Base interactions energy: -88.793 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.948 local terms energy: -126.946192 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -4.035 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -805.039658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.039658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.039658 (E_RNA) where: Base-Base interactions energy: -559.514 where: short stacking energy: -250.078 Base-Backbone interact. energy: -1.497 local terms energy: -244.028588 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -73.145 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -774.147085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.147085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.147085 (E_RNA) where: Base-Base interactions energy: -534.734 where: short stacking energy: -216.003 Base-Backbone interact. energy: -1.480 local terms energy: -237.933415 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -58.470 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -686.819188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.819188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.819188 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -191.587 Base-Backbone interact. energy: -1.169 local terms energy: -210.956425 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -645.373236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.373236 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -188.688 Base-Backbone interact. energy: -1.126 local terms energy: -222.019044 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -54.739 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -577.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302679 (E_RNA) where: Base-Base interactions energy: -393.736 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.519 local terms energy: -183.047211 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -550.700175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700175 (E_RNA) where: Base-Base interactions energy: -344.188 where: short stacking energy: -182.126 Base-Backbone interact. energy: -2.143 local terms energy: -204.368911 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -46.415 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -419.364261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.364261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364261 (E_RNA) where: Base-Base interactions energy: -244.871 where: short stacking energy: -123.600 Base-Backbone interact. energy: -2.032 local terms energy: -172.461071 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -250.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.044696 (E_RNA) where: Base-Base interactions energy: -110.278 where: short stacking energy: -73.776 Base-Backbone interact. energy: -1.279 local terms energy: -138.487541 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -7.577 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -291.053373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.053373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.053373 (E_RNA) where: Base-Base interactions energy: -139.377 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.893 local terms energy: -150.783378 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -225.912312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.912312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912312 (E_RNA) where: Base-Base interactions energy: -103.397 where: short stacking energy: -70.620 Base-Backbone interact. energy: 0.540 local terms energy: -123.055404 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: 7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -812.460562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.460562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.460562 (E_RNA) where: Base-Base interactions energy: -559.841 where: short stacking energy: -239.341 Base-Backbone interact. energy: -0.511 local terms energy: -252.109211 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -68.163 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -764.191646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.191646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.191646 (E_RNA) where: Base-Base interactions energy: -514.385 where: short stacking energy: -203.254 Base-Backbone interact. energy: -1.747 local terms energy: -248.059422 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -708.132555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.132555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.132555 (E_RNA) where: Base-Base interactions energy: -492.300 where: short stacking energy: -186.980 Base-Backbone interact. energy: -1.750 local terms energy: -214.083189 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -641.239691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.239691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.239691 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -197.313 Base-Backbone interact. energy: -1.129 local terms energy: -229.885137 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -22.152 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: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -598.024239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.024239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024239 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.686 local terms energy: -214.753146 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -543.217290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.217290 (E_RNA) where: Base-Base interactions energy: -350.173 where: short stacking energy: -154.028 Base-Backbone interact. energy: -1.959 local terms energy: -191.085027 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -421.189952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.189952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.189952 (E_RNA) where: Base-Base interactions energy: -238.215 where: short stacking energy: -137.584 Base-Backbone interact. energy: -1.013 local terms energy: -181.962189 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -29.829 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -233.053087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.053087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.053087 (E_RNA) where: Base-Base interactions energy: -95.457 where: short stacking energy: -72.155 Base-Backbone interact. energy: 0.053 local terms energy: -137.649044 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: 4.160 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -316.431114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.431114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.431114 (E_RNA) where: Base-Base interactions energy: -160.539 where: short stacking energy: -110.984 Base-Backbone interact. energy: -1.202 local terms energy: -154.690778 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -26.094 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -200.613665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.613665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.613665 (E_RNA) where: Base-Base interactions energy: -66.175 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.944 local terms energy: -133.494172 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: 4.221 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -806.576308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.576308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.576308 (E_RNA) where: Base-Base interactions energy: -562.797 where: short stacking energy: -252.048 Base-Backbone interact. energy: -0.929 local terms energy: -242.849899 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -740.684462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.684462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.684462 (E_RNA) where: Base-Base interactions energy: -498.826 where: short stacking energy: -228.363 Base-Backbone interact. energy: -1.847 local terms energy: -240.011660 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -66.588 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: 39 Temperature: 1.000000 Total energy: -725.845483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.845483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.845483 (E_RNA) where: Base-Base interactions energy: -509.004 where: short stacking energy: -219.761 Base-Backbone interact. energy: -2.534 local terms energy: -214.307267 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -47.254 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -633.240249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.240249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.240249 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -182.332 Base-Backbone interact. energy: 0.652 local terms energy: -209.263471 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -588.659993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659993 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -193.569 Base-Backbone interact. energy: -1.109 local terms energy: -211.018276 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.282 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -564.573458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573458 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -156.953 Base-Backbone interact. energy: 0.232 local terms energy: -207.544886 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -470.280465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280465 (E_RNA) where: Base-Base interactions energy: -286.837 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.481 local terms energy: -182.961770 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -27.855 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -325.492170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492170 (E_RNA) where: Base-Base interactions energy: -151.921 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.592 local terms energy: -172.979646 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -261.895237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.895237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895237 (E_RNA) where: Base-Base interactions energy: -117.616 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.217 local terms energy: -144.062577 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -1.937 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -212.632281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.632281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.632281 (E_RNA) where: Base-Base interactions energy: -75.681 where: short stacking energy: -74.934 Base-Backbone interact. energy: 3.942 local terms energy: -140.892958 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -0.025 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -803.581777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.581777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.581777 (E_RNA) where: Base-Base interactions energy: -561.555 where: short stacking energy: -242.835 Base-Backbone interact. energy: -0.643 local terms energy: -241.383900 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -64.250 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: 40 Temperature: 0.950000 Total energy: -775.838067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.838067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.838067 (E_RNA) where: Base-Base interactions energy: -550.045 where: short stacking energy: -222.044 Base-Backbone interact. energy: -2.529 local terms energy: -223.264350 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -722.134316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.134316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134316 (E_RNA) where: Base-Base interactions energy: -487.172 where: short stacking energy: -216.794 Base-Backbone interact. energy: -1.188 local terms energy: -233.774152 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -52.321 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: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -622.219120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.219120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219120 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -185.090 Base-Backbone interact. energy: -1.106 local terms energy: -195.733496 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -43.378 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -577.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735142 (E_RNA) where: Base-Base interactions energy: -371.253 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.871 local terms energy: -205.611618 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -571.560488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560488 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.224 local terms energy: -200.574827 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.890 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -476.825763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825763 (E_RNA) where: Base-Base interactions energy: -288.830 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.739 local terms energy: -187.257150 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -28.515 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: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -308.836992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.836992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.836992 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -86.354 Base-Backbone interact. energy: -0.734 local terms energy: -163.747842 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -16.195 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: 40 Temperature: 1.300000 Total energy: -226.785967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.785967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.785967 (E_RNA) where: Base-Base interactions energy: -92.522 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.613 local terms energy: -133.651315 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: 9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -209.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.523621 (E_RNA) where: Base-Base interactions energy: -74.634 where: short stacking energy: -59.913 Base-Backbone interact. energy: -1.058 local terms energy: -133.831807 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: 8.255 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -798.528456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.528456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.528456 (E_RNA) where: Base-Base interactions energy: -551.717 where: short stacking energy: -247.063 Base-Backbone interact. energy: -0.243 local terms energy: -246.569383 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -67.383 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: 41 Temperature: 0.950000 Total energy: -762.681537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.681537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.681537 (E_RNA) where: Base-Base interactions energy: -524.329 where: short stacking energy: -213.850 Base-Backbone interact. energy: -2.282 local terms energy: -236.070053 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -52.278 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: 41 Temperature: 1.000000 Total energy: -675.229964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.229964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.229964 (E_RNA) where: Base-Base interactions energy: -468.832 where: short stacking energy: -181.255 Base-Backbone interact. energy: -0.434 local terms energy: -205.964115 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -625.297792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.297792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.297792 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -200.655 Base-Backbone interact. energy: -0.186 local terms energy: -212.793984 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -604.350583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350583 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -159.300 Base-Backbone interact. energy: -1.439 local terms energy: -218.972610 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -42.102 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -549.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922373 (E_RNA) where: Base-Base interactions energy: -336.800 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.529 local terms energy: -212.593314 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -48.632 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -530.220061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.220061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220061 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.777 local terms energy: -173.548515 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -318.135974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.135974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.135974 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.045 local terms energy: -162.373158 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -10.674 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -214.582807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.582807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.582807 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.528 local terms energy: -146.409589 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -1.085 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: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -188.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.177932 (E_RNA) where: Base-Base interactions energy: -54.666 where: short stacking energy: -48.260 Base-Backbone interact. energy: 0.134 local terms energy: -133.646416 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -809.971204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.971204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.971204 (E_RNA) where: Base-Base interactions energy: -549.754 where: short stacking energy: -238.846 Base-Backbone interact. energy: -0.766 local terms energy: -259.450443 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -65.789 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -751.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.942115 (E_RNA) where: Base-Base interactions energy: -519.001 where: short stacking energy: -206.832 Base-Backbone interact. energy: -1.288 local terms energy: -231.653539 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -55.616 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -705.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.274699 (E_RNA) where: Base-Base interactions energy: -486.173 where: short stacking energy: -184.221 Base-Backbone interact. energy: -2.137 local terms energy: -216.965612 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -630.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.734116 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -203.584 Base-Backbone interact. energy: -0.181 local terms energy: -223.981324 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -623.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.955118 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -181.042 Base-Backbone interact. energy: 0.702 local terms energy: -207.441289 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -540.282681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282681 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.301 local terms energy: -203.744498 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -43.163 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -528.945695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.945695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945695 (E_RNA) where: Base-Base interactions energy: -349.828 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.412 local terms energy: -178.706367 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.409 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -294.718702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.718702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718702 (E_RNA) where: Base-Base interactions energy: -152.289 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.751 local terms energy: -141.679029 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -5.587 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -223.086137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.086137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.086137 (E_RNA) where: Base-Base interactions energy: -106.904 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.310 local terms energy: -115.872440 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: 10.005 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -213.395415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.395415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.395415 (E_RNA) where: Base-Base interactions energy: -71.517 where: short stacking energy: -68.516 Base-Backbone interact. energy: 0.915 local terms energy: -142.793093 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -807.219645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.219645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.219645 (E_RNA) where: Base-Base interactions energy: -558.490 where: short stacking energy: -248.557 Base-Backbone interact. energy: 2.405 local terms energy: -251.134811 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -66.260 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -751.955738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.955738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.955738 (E_RNA) where: Base-Base interactions energy: -516.148 where: short stacking energy: -218.725 Base-Backbone interact. energy: -3.176 local terms energy: -232.631135 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -54.833 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -699.936171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.936171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.936171 (E_RNA) where: Base-Base interactions energy: -501.002 where: short stacking energy: -204.149 Base-Backbone interact. energy: 0.263 local terms energy: -199.197616 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -633.443919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.443919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443919 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -196.780 Base-Backbone interact. energy: -0.845 local terms energy: -216.413198 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -52.933 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -616.914564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.914564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914564 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -194.315 Base-Backbone interact. energy: -0.210 local terms energy: -219.949210 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -55.143 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -551.129886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129886 (E_RNA) where: Base-Base interactions energy: -374.974 where: short stacking energy: -158.293 Base-Backbone interact. energy: -1.373 local terms energy: -174.782261 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -31.698 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -499.192638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.192638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192638 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -137.828 Base-Backbone interact. energy: 1.453 local terms energy: -180.778008 where: bonds (distance) C4'-P energy: -53.595 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -32.855 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -320.650504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.650504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.650504 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.559 local terms energy: -157.957383 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -8.520 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -227.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.221158 (E_RNA) where: Base-Base interactions energy: -89.992 where: short stacking energy: -69.912 Base-Backbone interact. energy: 0.759 local terms energy: -137.988054 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -220.757999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.757999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.757999 (E_RNA) where: Base-Base interactions energy: -109.878 where: short stacking energy: -83.057 Base-Backbone interact. energy: -1.754 local terms energy: -109.125461 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -3.646 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -822.064807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.064807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.064807 (E_RNA) where: Base-Base interactions energy: -570.433 where: short stacking energy: -244.054 Base-Backbone interact. energy: -0.209 local terms energy: -251.422819 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -68.856 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -765.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.016375 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -231.787 Base-Backbone interact. energy: 1.600 local terms energy: -226.329642 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -711.816679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.816679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.816679 (E_RNA) where: Base-Base interactions energy: -490.067 where: short stacking energy: -200.444 Base-Backbone interact. energy: -2.880 local terms energy: -218.869518 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -659.854621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.854621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.854621 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -190.024 Base-Backbone interact. energy: -1.016 local terms energy: -218.338258 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -50.476 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -629.129844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.129844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.129844 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -190.081 Base-Backbone interact. energy: -0.796 local terms energy: -228.038599 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -565.395880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395880 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -164.620 Base-Backbone interact. energy: 4.319 local terms energy: -185.155230 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.332 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -475.083690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.083690 (E_RNA) where: Base-Base interactions energy: -287.601 where: short stacking energy: -135.643 Base-Backbone interact. energy: -1.413 local terms energy: -186.069176 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -39.869 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -298.844774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844774 (E_RNA) where: Base-Base interactions energy: -145.819 where: short stacking energy: -84.531 Base-Backbone interact. energy: -1.260 local terms energy: -151.765203 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -9.416 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -234.835921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.835921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.835921 (E_RNA) where: Base-Base interactions energy: -80.992 where: short stacking energy: -75.890 Base-Backbone interact. energy: -1.415 local terms energy: -152.428388 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -9.821 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -217.212493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.212493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212493 (E_RNA) where: Base-Base interactions energy: -92.856 where: short stacking energy: -80.230 Base-Backbone interact. energy: 3.017 local terms energy: -127.373215 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.858 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -819.063689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.063689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.063689 (E_RNA) where: Base-Base interactions energy: -553.346 where: short stacking energy: -231.122 Base-Backbone interact. energy: -1.046 local terms energy: -264.671089 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -748.619292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.619292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.619292 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -215.679 Base-Backbone interact. energy: 1.292 local terms energy: -224.093495 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -54.732 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -688.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.916035 (E_RNA) where: Base-Base interactions energy: -492.431 where: short stacking energy: -196.502 Base-Backbone interact. energy: -2.855 local terms energy: -193.630302 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -43.537 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -658.431785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.431785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.431785 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -186.873 Base-Backbone interact. energy: -0.656 local terms energy: -231.263290 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -29.290 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -625.733649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.733649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733649 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -185.770 Base-Backbone interact. energy: 0.593 local terms energy: -210.163271 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.765 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -569.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810028 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -157.956 Base-Backbone interact. energy: -1.640 local terms energy: -185.656737 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -31.268 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -464.354093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.354093 (E_RNA) where: Base-Base interactions energy: -284.853 where: short stacking energy: -128.529 Base-Backbone interact. energy: -0.867 local terms energy: -178.634286 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -30.604 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -305.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.870724 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -94.443 Base-Backbone interact. energy: 0.266 local terms energy: -144.343940 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -8.196 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -233.985443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.985443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.985443 (E_RNA) where: Base-Base interactions energy: -80.055 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.234 local terms energy: -153.696394 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: 1.663 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -199.753972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.753972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.753972 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -58.941 Base-Backbone interact. energy: -2.008 local terms energy: -124.291721 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: 7.611 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -818.600582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.600582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.600582 (E_RNA) where: Base-Base interactions energy: -564.426 where: short stacking energy: -232.546 Base-Backbone interact. energy: 1.396 local terms energy: -255.570109 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -71.172 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -742.533372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.533372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.533372 (E_RNA) where: Base-Base interactions energy: -511.012 where: short stacking energy: -208.553 Base-Backbone interact. energy: -3.218 local terms energy: -228.303373 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -35.762 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -700.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.152841 (E_RNA) where: Base-Base interactions energy: -480.380 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.415 local terms energy: -219.358119 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -650.317499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.317499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.317499 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -208.714 Base-Backbone interact. energy: -0.669 local terms energy: -228.604803 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -60.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -582.107882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107882 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.720 local terms energy: -182.457872 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -37.712 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -609.777388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777388 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -180.401 Base-Backbone interact. energy: -1.240 local terms energy: -195.702326 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -458.204110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.204110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.204110 (E_RNA) where: Base-Base interactions energy: -286.056 where: short stacking energy: -146.729 Base-Backbone interact. energy: 4.686 local terms energy: -176.834929 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -26.297 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -297.907527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.907527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.907527 (E_RNA) where: Base-Base interactions energy: -142.244 where: short stacking energy: -92.634 Base-Backbone interact. energy: -1.539 local terms energy: -154.125017 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -213.084276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.084276 (E_RNA) where: Base-Base interactions energy: -90.914 where: short stacking energy: -66.246 Base-Backbone interact. energy: -1.071 local terms energy: -121.098984 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: 6.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -196.046111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.046111 (E_RNA) where: Base-Base interactions energy: -65.522 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.783 local terms energy: -129.740812 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -821.378071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.378071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.378071 (E_RNA) where: Base-Base interactions energy: -560.603 where: short stacking energy: -235.836 Base-Backbone interact. energy: 0.186 local terms energy: -260.961285 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -747.096572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.096572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.096572 (E_RNA) where: Base-Base interactions energy: -510.337 where: short stacking energy: -226.242 Base-Backbone interact. energy: -1.147 local terms energy: -235.612016 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -63.756 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -716.998205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.998205 (E_RNA) where: Base-Base interactions energy: -504.729 where: short stacking energy: -200.379 Base-Backbone interact. energy: -2.756 local terms energy: -209.513512 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -651.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.643184 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -200.714 Base-Backbone interact. energy: 0.568 local terms energy: -237.890593 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -63.146 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: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -608.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.000054 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -181.661 Base-Backbone interact. energy: 0.542 local terms energy: -204.008112 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -38.027 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -569.318612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318612 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -170.500 Base-Backbone interact. energy: 0.834 local terms energy: -203.113595 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -467.833134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.833134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.833134 (E_RNA) where: Base-Base interactions energy: -283.989 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.913 local terms energy: -182.930522 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -342.744339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744339 (E_RNA) where: Base-Base interactions energy: -176.587 where: short stacking energy: -111.482 Base-Backbone interact. energy: 0.675 local terms energy: -166.831693 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -255.839695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.839695 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -79.205 Base-Backbone interact. energy: -1.309 local terms energy: -137.507108 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -3.657 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -215.197230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.197230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.197230 (E_RNA) where: Base-Base interactions energy: -81.669 where: short stacking energy: -57.025 Base-Backbone interact. energy: 1.134 local terms energy: -134.662005 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -818.463792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.463792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.463792 (E_RNA) where: Base-Base interactions energy: -552.973 where: short stacking energy: -242.098 Base-Backbone interact. energy: -0.361 local terms energy: -265.129720 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -39.846 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -765.405017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.405017 (E_RNA) where: Base-Base interactions energy: -548.326 where: short stacking energy: -228.640 Base-Backbone interact. energy: 0.647 local terms energy: -217.725648 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -719.278505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.278505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.278505 (E_RNA) where: Base-Base interactions energy: -496.790 where: short stacking energy: -199.534 Base-Backbone interact. energy: -2.445 local terms energy: -220.043090 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -623.159104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.159104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.159104 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -195.432 Base-Backbone interact. energy: -0.333 local terms energy: -201.483401 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.619 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -627.583545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.583545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.583545 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -186.911 Base-Backbone interact. energy: -0.558 local terms energy: -215.985339 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -588.214352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214352 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -165.736 Base-Backbone interact. energy: -1.928 local terms energy: -192.357445 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -38.523 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -497.120286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120286 (E_RNA) where: Base-Base interactions energy: -322.645 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.443 local terms energy: -174.032002 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -42.661 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -269.745818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.745818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.745818 (E_RNA) where: Base-Base interactions energy: -137.795 where: short stacking energy: -87.171 Base-Backbone interact. energy: 1.139 local terms energy: -133.090415 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.551 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -229.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.075644 (E_RNA) where: Base-Base interactions energy: -92.528 where: short stacking energy: -82.745 Base-Backbone interact. energy: -1.008 local terms energy: -135.539741 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -241.436490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.436490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.436490 (E_RNA) where: Base-Base interactions energy: -127.937 where: short stacking energy: -80.093 Base-Backbone interact. energy: -2.157 local terms energy: -111.341580 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -7.069 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -820.879907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.879907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.879907 (E_RNA) where: Base-Base interactions energy: -574.004 where: short stacking energy: -246.202 Base-Backbone interact. energy: -0.575 local terms energy: -246.300623 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -70.593 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -757.639895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.639895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.639895 (E_RNA) where: Base-Base interactions energy: -535.107 where: short stacking energy: -230.700 Base-Backbone interact. energy: 2.507 local terms energy: -225.040422 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -59.455 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: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -713.603410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.603410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.603410 (E_RNA) where: Base-Base interactions energy: -507.969 where: short stacking energy: -184.228 Base-Backbone interact. energy: -0.104 local terms energy: -205.530414 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -35.654 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -660.747098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.747098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.747098 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -189.258 Base-Backbone interact. energy: 2.299 local terms energy: -210.646014 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -613.392113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.392113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392113 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -189.170 Base-Backbone interact. energy: -1.029 local terms energy: -211.100105 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -52.722 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -602.909788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.909788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909788 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -175.462 Base-Backbone interact. energy: 2.207 local terms energy: -191.472949 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -556.956445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.956445 (E_RNA) where: Base-Base interactions energy: -363.052 where: short stacking energy: -183.219 Base-Backbone interact. energy: -1.272 local terms energy: -192.632537 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -43.424 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -309.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.265241 (E_RNA) where: Base-Base interactions energy: -156.136 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.173 local terms energy: -152.956139 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -221.151368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.151368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.151368 (E_RNA) where: Base-Base interactions energy: -81.029 where: short stacking energy: -73.328 Base-Backbone interact. energy: -0.683 local terms energy: -139.439970 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.972 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -210.256685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.256685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.256685 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -66.096 Base-Backbone interact. energy: -0.636 local terms energy: -124.978400 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: 0.928 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -823.527372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.527372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.527372 (E_RNA) where: Base-Base interactions energy: -582.077 where: short stacking energy: -244.310 Base-Backbone interact. energy: 1.352 local terms energy: -242.802432 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -73.431 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -744.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.928243 (E_RNA) where: Base-Base interactions energy: -511.087 where: short stacking energy: -216.660 Base-Backbone interact. energy: -1.862 local terms energy: -231.979228 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -684.322695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.322695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.322695 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.750 local terms energy: -228.269951 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -59.771 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -696.139854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.139854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.139854 (E_RNA) where: Base-Base interactions energy: -505.530 where: short stacking energy: -190.872 Base-Backbone interact. energy: -1.195 local terms energy: -189.414297 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -623.903679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.903679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.903679 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -187.005 Base-Backbone interact. energy: -1.783 local terms energy: -194.322886 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.502 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -576.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.803426 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -186.347 Base-Backbone interact. energy: -0.557 local terms energy: -193.525700 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.755 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -583.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805588 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -175.508 Base-Backbone interact. energy: -0.106 local terms energy: -197.832128 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.723 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -327.978193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.978193 (E_RNA) where: Base-Base interactions energy: -164.007 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.199 local terms energy: -163.771996 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -21.405 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -228.232327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.232327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232327 (E_RNA) where: Base-Base interactions energy: -86.200 where: short stacking energy: -65.572 Base-Backbone interact. energy: -0.388 local terms energy: -141.644582 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -207.565149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.565149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.565149 (E_RNA) where: Base-Base interactions energy: -76.146 where: short stacking energy: -73.444 Base-Backbone interact. energy: 0.779 local terms energy: -132.197399 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: 6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -832.552576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.552576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.552576 (E_RNA) where: Base-Base interactions energy: -573.868 where: short stacking energy: -238.792 Base-Backbone interact. energy: 1.212 local terms energy: -259.895942 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -76.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -780.891410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.891410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.891410 (E_RNA) where: Base-Base interactions energy: -548.320 where: short stacking energy: -229.144 Base-Backbone interact. energy: -0.743 local terms energy: -231.828478 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -61.938 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -702.585254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.585254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.585254 (E_RNA) where: Base-Base interactions energy: -476.068 where: short stacking energy: -209.158 Base-Backbone interact. energy: -1.397 local terms energy: -225.120474 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -57.144 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: 51 Temperature: 1.050000 Total energy: -650.374367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.374367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.374367 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -173.072 Base-Backbone interact. energy: 2.918 local terms energy: -207.446014 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -617.015053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.015053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015053 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -172.783 Base-Backbone interact. energy: 1.118 local terms energy: -208.135152 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -44.226 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -578.622505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622505 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -177.417 Base-Backbone interact. energy: -1.195 local terms energy: -199.304439 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -525.166933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.166933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.166933 (E_RNA) where: Base-Base interactions energy: -350.646 where: short stacking energy: -154.941 Base-Backbone interact. energy: -0.514 local terms energy: -174.007609 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -32.190 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -324.558067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.558067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.558067 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.623 local terms energy: -148.037164 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -7.055 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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -224.643702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.643702 (E_RNA) where: Base-Base interactions energy: -78.777 where: short stacking energy: -69.674 Base-Backbone interact. energy: 0.382 local terms energy: -146.249153 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: 4.004 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -212.328085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.328085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.328085 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -57.499 Base-Backbone interact. energy: -0.593 local terms energy: -126.457728 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: 9.512 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -776.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.814522 (E_RNA) where: Base-Base interactions energy: -528.039 where: short stacking energy: -223.760 Base-Backbone interact. energy: -1.879 local terms energy: -246.896972 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -63.837 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -818.526198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.526198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.526198 (E_RNA) where: Base-Base interactions energy: -571.740 where: short stacking energy: -239.139 Base-Backbone interact. energy: -1.296 local terms energy: -245.490656 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -67.764 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -695.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.424957 (E_RNA) where: Base-Base interactions energy: -474.849 where: short stacking energy: -206.770 Base-Backbone interact. energy: -0.702 local terms energy: -219.874598 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -681.777646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.777646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.777646 (E_RNA) where: Base-Base interactions energy: -466.056 where: short stacking energy: -191.278 Base-Backbone interact. energy: -1.077 local terms energy: -214.644829 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -44.996 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -600.885376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.885376 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -163.936 Base-Backbone interact. energy: 0.391 local terms energy: -198.120319 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -20.375 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -585.861349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861349 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -183.828 Base-Backbone interact. energy: -2.032 local terms energy: -205.172488 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -48.257 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -570.976820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976820 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.038 local terms energy: -194.062471 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -46.268 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -284.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.212714 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.331 local terms energy: -137.779216 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -228.220095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.220095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220095 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.203 local terms energy: -143.903107 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -0.132 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -203.838869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.838869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.838869 (E_RNA) where: Base-Base interactions energy: -77.134 where: short stacking energy: -72.406 Base-Backbone interact. energy: -1.232 local terms energy: -125.472361 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: 6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -778.109240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.109240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.109240 (E_RNA) where: Base-Base interactions energy: -537.092 where: short stacking energy: -229.839 Base-Backbone interact. energy: 0.108 local terms energy: -241.125356 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -62.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -811.366634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.366634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.366634 (E_RNA) where: Base-Base interactions energy: -553.391 where: short stacking energy: -230.470 Base-Backbone interact. energy: -0.272 local terms energy: -257.704246 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -69.105 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -696.591284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.591284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.591284 (E_RNA) where: Base-Base interactions energy: -470.468 where: short stacking energy: -213.841 Base-Backbone interact. energy: -1.303 local terms energy: -224.820880 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -680.960562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.960562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.960562 (E_RNA) where: Base-Base interactions energy: -471.602 where: short stacking energy: -198.390 Base-Backbone interact. energy: 1.169 local terms energy: -210.527530 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -40.161 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -622.859742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.859742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.859742 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.427 local terms energy: -213.485608 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -614.847805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.847805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.847805 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -179.653 Base-Backbone interact. energy: -1.903 local terms energy: -197.785020 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -545.008694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008694 (E_RNA) where: Base-Base interactions energy: -351.825 where: short stacking energy: -155.017 Base-Backbone interact. energy: -1.281 local terms energy: -191.903104 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -242.272044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.272044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272044 (E_RNA) where: Base-Base interactions energy: -94.572 where: short stacking energy: -69.830 Base-Backbone interact. energy: 1.267 local terms energy: -148.966663 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: 3.797 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -213.731603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.731603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.731603 (E_RNA) where: Base-Base interactions energy: -80.172 where: short stacking energy: -67.462 Base-Backbone interact. energy: 0.882 local terms energy: -134.441400 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: 1.358 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -225.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021350 (E_RNA) where: Base-Base interactions energy: -81.170 where: short stacking energy: -70.419 Base-Backbone interact. energy: -1.285 local terms energy: -142.567011 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -11.071 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -832.298023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.298023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.298023 (E_RNA) where: Base-Base interactions energy: -581.154 where: short stacking energy: -243.374 Base-Backbone interact. energy: 0.277 local terms energy: -251.421876 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -759.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.861299 (E_RNA) where: Base-Base interactions energy: -515.249 where: short stacking energy: -209.991 Base-Backbone interact. energy: -1.784 local terms energy: -242.828409 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -692.878825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.878825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.878825 (E_RNA) where: Base-Base interactions energy: -470.370 where: short stacking energy: -211.478 Base-Backbone interact. energy: -0.585 local terms energy: -221.923418 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -37.926 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -672.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.949045 (E_RNA) where: Base-Base interactions energy: -470.554 where: short stacking energy: -202.480 Base-Backbone interact. energy: -3.135 local terms energy: -199.260312 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -37.100 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: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -649.110691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.110691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.110691 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -183.802 Base-Backbone interact. energy: -0.454 local terms energy: -215.702793 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -586.298250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.298250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298250 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.860 local terms energy: -213.883757 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -546.946402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946402 (E_RNA) where: Base-Base interactions energy: -347.132 where: short stacking energy: -178.731 Base-Backbone interact. energy: -0.598 local terms energy: -199.216142 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -317.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.593720 (E_RNA) where: Base-Base interactions energy: -165.149 where: short stacking energy: -92.958 Base-Backbone interact. energy: -1.476 local terms energy: -150.968641 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -8.045 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -253.007480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.007480 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -59.035 Base-Backbone interact. energy: 0.823 local terms energy: -141.512359 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -5.027 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -215.988942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.988942 (E_RNA) where: Base-Base interactions energy: -84.048 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.649 local terms energy: -131.291848 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: 6.874 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -838.699061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.699061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.699061 (E_RNA) where: Base-Base interactions energy: -582.262 where: short stacking energy: -233.627 Base-Backbone interact. energy: -1.125 local terms energy: -255.311726 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -74.981 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: 55 Temperature: 0.950000 Total energy: -760.163773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.163773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.163773 (E_RNA) where: Base-Base interactions energy: -531.306 where: short stacking energy: -217.001 Base-Backbone interact. energy: -1.062 local terms energy: -227.796106 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -683.751146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.751146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.751146 (E_RNA) where: Base-Base interactions energy: -478.777 where: short stacking energy: -199.622 Base-Backbone interact. energy: -0.109 local terms energy: -204.864578 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -25.355 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -628.942397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.942397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.942397 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -185.429 Base-Backbone interact. energy: -0.755 local terms energy: -201.485575 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -633.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.022254 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.319 local terms energy: -183.413225 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -566.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000517 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -176.100 Base-Backbone interact. energy: -1.231 local terms energy: -206.193768 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -43.126 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -568.887838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887838 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -177.553 Base-Backbone interact. energy: 1.094 local terms energy: -184.893824 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -41.310 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -315.598103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598103 (E_RNA) where: Base-Base interactions energy: -167.781 where: short stacking energy: -99.939 Base-Backbone interact. energy: -1.010 local terms energy: -146.806647 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -300.270444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.270444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.270444 (E_RNA) where: Base-Base interactions energy: -167.807 where: short stacking energy: -69.639 Base-Backbone interact. energy: 0.529 local terms energy: -132.992981 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -0.530 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -210.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.144778 (E_RNA) where: Base-Base interactions energy: -90.489 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.364 local terms energy: -119.292290 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -0.346 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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -833.492459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.492459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.492459 (E_RNA) where: Base-Base interactions energy: -578.498 where: short stacking energy: -234.147 Base-Backbone interact. energy: -1.527 local terms energy: -253.466720 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -68.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -729.739002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.739002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.739002 (E_RNA) where: Base-Base interactions energy: -507.108 where: short stacking energy: -211.115 Base-Backbone interact. energy: -1.990 local terms energy: -220.640956 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -54.202 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -689.945027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.945027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.945027 (E_RNA) where: Base-Base interactions energy: -467.323 where: short stacking energy: -198.184 Base-Backbone interact. energy: 2.286 local terms energy: -224.907384 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -58.995 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -641.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.451703 (E_RNA) where: Base-Base interactions energy: -429.640 where: short stacking energy: -184.645 Base-Backbone interact. energy: -1.310 local terms energy: -210.501470 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.353 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -629.141296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141296 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -181.900 Base-Backbone interact. energy: 0.617 local terms energy: -182.443506 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.383 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -521.644205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.644205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644205 (E_RNA) where: Base-Base interactions energy: -327.895 where: short stacking energy: -172.299 Base-Backbone interact. energy: 0.543 local terms energy: -194.291547 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -599.557373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557373 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -185.052 Base-Backbone interact. energy: -2.086 local terms energy: -198.037516 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -326.325643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.325643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.325643 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.191 local terms energy: -151.434171 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -293.095988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.095988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.095988 (E_RNA) where: Base-Base interactions energy: -154.884 where: short stacking energy: -95.821 Base-Backbone interact. energy: -1.116 local terms energy: -137.095285 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -5.404 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -209.938058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.938058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.938058 (E_RNA) where: Base-Base interactions energy: -76.334 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.549 local terms energy: -133.055887 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -841.312878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.312878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.312878 (E_RNA) where: Base-Base interactions energy: -586.798 where: short stacking energy: -240.526 Base-Backbone interact. energy: -1.529 local terms energy: -252.986279 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -711.775707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.775707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.775707 (E_RNA) where: Base-Base interactions energy: -467.174 where: short stacking energy: -198.761 Base-Backbone interact. energy: -0.524 local terms energy: -244.078234 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -59.475 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -735.015699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.015699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.015699 (E_RNA) where: Base-Base interactions energy: -501.324 where: short stacking energy: -202.778 Base-Backbone interact. energy: -2.692 local terms energy: -230.999237 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -53.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -658.696563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.696563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.696563 (E_RNA) where: Base-Base interactions energy: -455.816 where: short stacking energy: -191.138 Base-Backbone interact. energy: -2.150 local terms energy: -200.729876 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -605.414383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.414383 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -174.902 Base-Backbone interact. energy: 1.922 local terms energy: -190.990862 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -40.505 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -566.145160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145160 (E_RNA) where: Base-Base interactions energy: -359.899 where: short stacking energy: -162.284 Base-Backbone interact. energy: 0.470 local terms energy: -206.716396 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -43.867 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -520.370107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370107 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -156.092 Base-Backbone interact. energy: -1.592 local terms energy: -198.264883 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -45.967 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: 57 Temperature: 1.250000 Total energy: -311.613370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.613370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613370 (E_RNA) where: Base-Base interactions energy: -159.662 where: short stacking energy: -101.220 Base-Backbone interact. energy: 1.529 local terms energy: -153.480542 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -18.347 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -347.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.229831 (E_RNA) where: Base-Base interactions energy: -207.740 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.460 local terms energy: -139.029102 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -10.238 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -201.630091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.630091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.630091 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.469 local terms energy: -134.161051 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: 1.503 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -848.841007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.841007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.841007 (E_RNA) where: Base-Base interactions energy: -590.251 where: short stacking energy: -242.236 Base-Backbone interact. energy: -0.948 local terms energy: -257.642146 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -724.684061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.684061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.684061 (E_RNA) where: Base-Base interactions energy: -472.567 where: short stacking energy: -208.597 Base-Backbone interact. energy: -0.621 local terms energy: -251.496286 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -56.276 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: 58 Temperature: 1.000000 Total energy: -749.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.804847 (E_RNA) where: Base-Base interactions energy: -516.493 where: short stacking energy: -206.079 Base-Backbone interact. energy: -0.135 local terms energy: -233.176882 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -58.320 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -652.214331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.214331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.214331 (E_RNA) where: Base-Base interactions energy: -474.815 where: short stacking energy: -182.509 Base-Backbone interact. energy: 1.152 local terms energy: -178.550775 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -35.847 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -616.625492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.625492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.625492 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -190.924 Base-Backbone interact. energy: -1.085 local terms energy: -210.487854 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -60.467 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: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -593.642500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642500 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -170.524 Base-Backbone interact. energy: 0.384 local terms energy: -186.578893 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -513.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946893 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.411 local terms energy: -188.903963 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -329.292611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.292611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.292611 (E_RNA) where: Base-Base interactions energy: -171.659 where: short stacking energy: -90.563 Base-Backbone interact. energy: -1.486 local terms energy: -156.147492 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -363.563483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.563483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.563483 (E_RNA) where: Base-Base interactions energy: -205.437 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.854 local terms energy: -157.272070 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -208.778690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.778690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.778690 (E_RNA) where: Base-Base interactions energy: -69.147 where: short stacking energy: -66.965 Base-Backbone interact. energy: 1.373 local terms energy: -141.004616 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 3.808 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: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -854.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.392468 (E_RNA) where: Base-Base interactions energy: -600.330 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.873 local terms energy: -253.190240 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -75.948 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -765.073391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.073391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.073391 (E_RNA) where: Base-Base interactions energy: -523.904 where: short stacking energy: -211.244 Base-Backbone interact. energy: -1.643 local terms energy: -239.526999 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -60.578 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -714.217988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.217988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.217988 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -208.756 Base-Backbone interact. energy: 0.097 local terms energy: -240.768613 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -55.859 flat angles P-C4'-P energy: -33.129 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -663.308462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.308462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.308462 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.384 local terms energy: -231.008680 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -59.853 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -632.734107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.734107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734107 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -165.638 Base-Backbone interact. energy: 0.315 local terms energy: -199.095951 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -36.275 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -598.992156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992156 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -162.971 Base-Backbone interact. energy: 1.504 local terms energy: -187.407524 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.643 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -527.637294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.637294 (E_RNA) where: Base-Base interactions energy: -322.366 where: short stacking energy: -160.412 Base-Backbone interact. energy: 0.081 local terms energy: -205.352727 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -35.834 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -436.746498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.746498 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -141.035 Base-Backbone interact. energy: -0.430 local terms energy: -164.487775 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -296.730682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.730682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.730682 (E_RNA) where: Base-Base interactions energy: -160.535 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.862 local terms energy: -135.333806 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -211.109974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.109974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.109974 (E_RNA) where: Base-Base interactions energy: -93.686 where: short stacking energy: -61.991 Base-Backbone interact. energy: 1.897 local terms energy: -119.320705 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: 11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -856.623278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.623278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.623278 (E_RNA) where: Base-Base interactions energy: -601.737 where: short stacking energy: -253.815 Base-Backbone interact. energy: 0.357 local terms energy: -255.243272 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -73.421 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: 60 Temperature: 0.950000 Total energy: -758.151470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.151470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.151470 (E_RNA) where: Base-Base interactions energy: -527.063 where: short stacking energy: -225.625 Base-Backbone interact. energy: -0.582 local terms energy: -230.506902 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -695.817575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.817575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.817575 (E_RNA) where: Base-Base interactions energy: -478.326 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.904 local terms energy: -216.586901 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -27.042 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: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -694.057649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.057649 (E_RNA) where: Base-Base interactions energy: -471.020 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.164 local terms energy: -221.873764 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -56.847 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: 60 Temperature: 1.100000 Total energy: -644.715428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.715428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.715428 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.548 local terms energy: -207.184158 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -38.636 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -586.497915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.497915 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -157.092 Base-Backbone interact. energy: -1.325 local terms energy: -188.471658 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -32.955 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: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -505.754111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.754111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.754111 (E_RNA) where: Base-Base interactions energy: -316.597 where: short stacking energy: -139.992 Base-Backbone interact. energy: 1.003 local terms energy: -190.160514 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -34.975 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -442.822940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.822940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.822940 (E_RNA) where: Base-Base interactions energy: -281.350 where: short stacking energy: -147.868 Base-Backbone interact. energy: 1.275 local terms energy: -162.747915 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -238.046445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.046445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.046445 (E_RNA) where: Base-Base interactions energy: -81.954 where: short stacking energy: -62.825 Base-Backbone interact. energy: -1.583 local terms energy: -154.509912 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -275.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.365668 (E_RNA) where: Base-Base interactions energy: -141.725 where: short stacking energy: -86.497 Base-Backbone interact. energy: 0.375 local terms energy: -134.014853 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -847.203411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.203411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.203411 (E_RNA) where: Base-Base interactions energy: -601.688 where: short stacking energy: -249.943 Base-Backbone interact. energy: -1.313 local terms energy: -244.201729 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -69.191 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -758.970874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.970874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.970874 (E_RNA) where: Base-Base interactions energy: -538.561 where: short stacking energy: -192.934 Base-Backbone interact. energy: -1.326 local terms energy: -219.083838 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -53.925 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -710.347300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.347300 (E_RNA) where: Base-Base interactions energy: -483.869 where: short stacking energy: -203.060 Base-Backbone interact. energy: -1.059 local terms energy: -225.418686 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -45.770 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -55.855 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: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -689.036731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.036731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.036731 (E_RNA) where: Base-Base interactions energy: -455.364 where: short stacking energy: -213.988 Base-Backbone interact. energy: -0.178 local terms energy: -233.494681 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -630.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.560652 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.388 local terms energy: -191.325109 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -569.346486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346486 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -151.171 Base-Backbone interact. energy: 1.816 local terms energy: -178.778048 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -26.811 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -426.349101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349101 (E_RNA) where: Base-Base interactions energy: -247.605 where: short stacking energy: -123.636 Base-Backbone interact. energy: 2.024 local terms energy: -180.768384 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -435.670759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.670759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670759 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.239 local terms energy: -179.317697 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -220.658225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.658225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.658225 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -66.840 Base-Backbone interact. energy: -0.813 local terms energy: -147.350520 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -1.751 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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -266.955522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.955522 (E_RNA) where: Base-Base interactions energy: -118.414 where: short stacking energy: -64.193 Base-Backbone interact. energy: -1.284 local terms energy: -147.256730 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -18.402 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -796.116664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.116664 (E_RNA) where: Base-Base interactions energy: -561.655 where: short stacking energy: -225.011 Base-Backbone interact. energy: -1.929 local terms energy: -232.532911 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -60.529 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: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -842.653579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.653579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.653579 (E_RNA) where: Base-Base interactions energy: -591.011 where: short stacking energy: -251.821 Base-Backbone interact. energy: 1.901 local terms energy: -253.543168 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -52.104 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -77.894 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -720.147236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.147236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.147236 (E_RNA) where: Base-Base interactions energy: -488.509 where: short stacking energy: -236.794 Base-Backbone interact. energy: -0.936 local terms energy: -230.701714 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -689.529662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.529662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.529662 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -204.164 Base-Backbone interact. energy: 0.766 local terms energy: -216.440271 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -612.546309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.546309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.546309 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.622 local terms energy: -205.276426 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.336 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: 62 Temperature: 1.150000 Total energy: -628.658655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.658655 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -168.279 Base-Backbone interact. energy: 1.308 local terms energy: -190.823462 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -39.458 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -452.951631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.951631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.951631 (E_RNA) where: Base-Base interactions energy: -277.699 where: short stacking energy: -136.908 Base-Backbone interact. energy: 0.285 local terms energy: -175.537420 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -402.958642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.958642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.958642 (E_RNA) where: Base-Base interactions energy: -256.315 where: short stacking energy: -118.849 Base-Backbone interact. energy: 1.786 local terms energy: -148.429654 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -227.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.019027 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -77.955 Base-Backbone interact. energy: -0.156 local terms energy: -138.926117 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -268.141351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.141351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.141351 (E_RNA) where: Base-Base interactions energy: -129.134 where: short stacking energy: -64.835 Base-Backbone interact. energy: -1.017 local terms energy: -137.990868 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: 5.646 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -786.923862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.923862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.923862 (E_RNA) where: Base-Base interactions energy: -554.410 where: short stacking energy: -208.210 Base-Backbone interact. energy: -0.535 local terms energy: -231.979491 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -52.187 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -840.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.986991 (E_RNA) where: Base-Base interactions energy: -582.258 where: short stacking energy: -245.806 Base-Backbone interact. energy: -1.939 local terms energy: -256.789903 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -74.249 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -728.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.088022 (E_RNA) where: Base-Base interactions energy: -492.115 where: short stacking energy: -231.669 Base-Backbone interact. energy: 0.003 local terms energy: -235.976269 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -58.343 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -672.244213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.244213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.244213 (E_RNA) where: Base-Base interactions energy: -462.803 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.883 local terms energy: -208.558438 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.817 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -606.835054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.835054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.835054 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -170.141 Base-Backbone interact. energy: -1.054 local terms energy: -197.749520 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -39.406 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -622.950583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.950583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.950583 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -165.583 Base-Backbone interact. energy: -2.228 local terms energy: -177.164838 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -461.415329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.415329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.415329 (E_RNA) where: Base-Base interactions energy: -277.302 where: short stacking energy: -152.324 Base-Backbone interact. energy: 2.129 local terms energy: -186.242490 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.022 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -446.822061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.822061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.822061 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.221 local terms energy: -176.671342 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -32.523 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -229.960992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.960992 (E_RNA) where: Base-Base interactions energy: -96.726 where: short stacking energy: -82.277 Base-Backbone interact. energy: -0.304 local terms energy: -132.930657 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -4.603 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -272.884988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884988 (E_RNA) where: Base-Base interactions energy: -142.198 where: short stacking energy: -90.946 Base-Backbone interact. energy: 5.560 local terms energy: -136.246291 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -1.944 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -866.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.399517 (E_RNA) where: Base-Base interactions energy: -611.013 where: short stacking energy: -252.585 Base-Backbone interact. energy: 0.244 local terms energy: -255.629908 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -73.085 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -770.063043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.063043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.063043 (E_RNA) where: Base-Base interactions energy: -534.193 where: short stacking energy: -220.789 Base-Backbone interact. energy: -1.304 local terms energy: -234.566035 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -54.271 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -718.440035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.440035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.440035 (E_RNA) where: Base-Base interactions energy: -473.763 where: short stacking energy: -220.256 Base-Backbone interact. energy: -0.060 local terms energy: -244.616426 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -688.521836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.521836 (E_RNA) where: Base-Base interactions energy: -466.133 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.192 local terms energy: -222.196622 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -625.518592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.518592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.518592 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -167.744 Base-Backbone interact. energy: 0.340 local terms energy: -191.141081 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -32.120 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: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -611.414267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414267 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -175.185 Base-Backbone interact. energy: 0.734 local terms energy: -187.672851 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -456.380647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.380647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.380647 (E_RNA) where: Base-Base interactions energy: -278.080 where: short stacking energy: -131.131 Base-Backbone interact. energy: -0.456 local terms energy: -177.844513 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -456.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.161075 (E_RNA) where: Base-Base interactions energy: -280.360 where: short stacking energy: -141.724 Base-Backbone interact. energy: 0.325 local terms energy: -176.125461 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -32.814 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: 64 Temperature: 1.300000 Total energy: -265.717538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.717538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717538 (E_RNA) where: Base-Base interactions energy: -128.168 where: short stacking energy: -74.932 Base-Backbone interact. energy: 4.614 local terms energy: -142.163556 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -4.097 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -241.428644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.428644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.428644 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -93.786 Base-Backbone interact. energy: -1.004 local terms energy: -118.931328 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: 0.149 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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -860.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.707667 (E_RNA) where: Base-Base interactions energy: -590.733 where: short stacking energy: -245.784 Base-Backbone interact. energy: 0.311 local terms energy: -270.286277 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -73.422 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -778.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.349327 (E_RNA) where: Base-Base interactions energy: -545.055 where: short stacking energy: -201.061 Base-Backbone interact. energy: 0.016 local terms energy: -233.311026 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -721.379589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.379589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.379589 (E_RNA) where: Base-Base interactions energy: -477.787 where: short stacking energy: -230.030 Base-Backbone interact. energy: -0.128 local terms energy: -243.464888 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -66.307 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -692.755222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.755222 (E_RNA) where: Base-Base interactions energy: -482.652 where: short stacking energy: -193.750 Base-Backbone interact. energy: -0.934 local terms energy: -209.169109 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -611.530975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.530975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530975 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.788 local terms energy: -198.119527 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -35.438 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -585.576480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576480 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -170.313 Base-Backbone interact. energy: -1.339 local terms energy: -205.678079 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -451.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.727491 (E_RNA) where: Base-Base interactions energy: -264.386 where: short stacking energy: -130.309 Base-Backbone interact. energy: -1.113 local terms energy: -186.229314 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -28.460 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551054 (E_RNA) where: Base-Base interactions energy: -339.937 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.848 local terms energy: -177.765142 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -277.936643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.936643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.936643 (E_RNA) where: Base-Base interactions energy: -129.817 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.149 local terms energy: -147.970498 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -5.508 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -250.206042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.206042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.206042 (E_RNA) where: Base-Base interactions energy: -130.480 where: short stacking energy: -84.622 Base-Backbone interact. energy: 5.034 local terms energy: -124.759718 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -852.132974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.132974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.132974 (E_RNA) where: Base-Base interactions energy: -602.836 where: short stacking energy: -249.643 Base-Backbone interact. energy: -0.702 local terms energy: -248.594422 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -70.516 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -770.218186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.218186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.218186 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -222.796 Base-Backbone interact. energy: -1.388 local terms energy: -230.183794 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -63.256 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -689.124254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.124254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.124254 (E_RNA) where: Base-Base interactions energy: -459.307 where: short stacking energy: -190.243 Base-Backbone interact. energy: -1.629 local terms energy: -228.188960 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -693.207373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.207373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.207373 (E_RNA) where: Base-Base interactions energy: -465.929 where: short stacking energy: -219.892 Base-Backbone interact. energy: -1.320 local terms energy: -225.958256 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -606.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693996 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -163.796 Base-Backbone interact. energy: -2.505 local terms energy: -195.538327 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -32.372 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -593.000267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.000267 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -167.571 Base-Backbone interact. energy: 0.292 local terms energy: -197.496789 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -44.247 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: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -551.178824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178824 (E_RNA) where: Base-Base interactions energy: -371.455 where: short stacking energy: -151.668 Base-Backbone interact. energy: -0.341 local terms energy: -179.383099 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -428.141485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.141485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.141485 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.696 local terms energy: -167.663091 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -209.515562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.515562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515562 (E_RNA) where: Base-Base interactions energy: -81.602 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.929 local terms energy: -126.984591 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -197.916430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.916430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.916430 (E_RNA) where: Base-Base interactions energy: -62.939 where: short stacking energy: -50.658 Base-Backbone interact. energy: -1.613 local terms energy: -133.364435 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: 4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -869.393960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.393960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.393960 (E_RNA) where: Base-Base interactions energy: -609.869 where: short stacking energy: -263.669 Base-Backbone interact. energy: -0.661 local terms energy: -258.864143 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -771.603843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.603843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.603843 (E_RNA) where: Base-Base interactions energy: -540.425 where: short stacking energy: -229.282 Base-Backbone interact. energy: -2.078 local terms energy: -229.100962 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -697.157911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.157911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.157911 (E_RNA) where: Base-Base interactions energy: -474.461 where: short stacking energy: -193.612 Base-Backbone interact. energy: 0.990 local terms energy: -223.686490 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -694.872180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.872180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.872180 (E_RNA) where: Base-Base interactions energy: -462.174 where: short stacking energy: -217.053 Base-Backbone interact. energy: -0.219 local terms energy: -232.478702 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -56.180 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -635.310232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.310232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.310232 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -165.206 Base-Backbone interact. energy: 3.492 local terms energy: -200.016799 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -560.316480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316480 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -178.458 Base-Backbone interact. energy: -0.797 local terms energy: -176.426934 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -37.899 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -596.334178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334178 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.315 local terms energy: -195.302176 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -44.067 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -410.634942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.634942 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.448 local terms energy: -167.838486 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -24.953 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -219.830419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.830419 (E_RNA) where: Base-Base interactions energy: -82.659 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.892 local terms energy: -136.278894 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -21.444 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -235.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.038027 (E_RNA) where: Base-Base interactions energy: -94.465 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.566 local terms energy: -140.007253 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -8.124 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -847.623163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.623163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.623163 (E_RNA) where: Base-Base interactions energy: -596.014 where: short stacking energy: -253.675 Base-Backbone interact. energy: -0.583 local terms energy: -251.025716 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -767.011963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.011963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.011963 (E_RNA) where: Base-Base interactions energy: -522.861 where: short stacking energy: -224.521 Base-Backbone interact. energy: -1.661 local terms energy: -242.489723 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -64.138 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -694.394690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.394690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.394690 (E_RNA) where: Base-Base interactions energy: -481.305 where: short stacking energy: -208.025 Base-Backbone interact. energy: 0.656 local terms energy: -213.746124 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -712.960147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.960147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.960147 (E_RNA) where: Base-Base interactions energy: -476.623 where: short stacking energy: -220.350 Base-Backbone interact. energy: -0.613 local terms energy: -235.725053 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -643.564323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.564323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.564323 (E_RNA) where: Base-Base interactions energy: -462.652 where: short stacking energy: -173.099 Base-Backbone interact. energy: 5.730 local terms energy: -186.642454 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -41.480 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -562.095877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.095877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095877 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -157.554 Base-Backbone interact. energy: 3.520 local terms energy: -173.886549 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -609.309315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.309315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309315 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.596 local terms energy: -199.194993 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -428.304105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.304105 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -120.107 Base-Backbone interact. energy: -2.475 local terms energy: -156.474602 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -18.768 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -298.698660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.698660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.698660 (E_RNA) where: Base-Base interactions energy: -152.562 where: short stacking energy: -79.314 Base-Backbone interact. energy: -1.625 local terms energy: -144.511369 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -6.784 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -206.643305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.643305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.643305 (E_RNA) where: Base-Base interactions energy: -72.156 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.909 local terms energy: -133.577834 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: 7.731 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: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -863.279624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.279624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.279624 (E_RNA) where: Base-Base interactions energy: -603.252 where: short stacking energy: -259.523 Base-Backbone interact. energy: -1.038 local terms energy: -258.989289 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -766.210058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.210058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.210058 (E_RNA) where: Base-Base interactions energy: -535.886 where: short stacking energy: -243.400 Base-Backbone interact. energy: -2.712 local terms energy: -227.612419 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -65.810 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -695.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.200333 (E_RNA) where: Base-Base interactions energy: -467.940 where: short stacking energy: -181.164 Base-Backbone interact. energy: 1.075 local terms energy: -228.335802 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -46.554 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -696.932577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.932577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.932577 (E_RNA) where: Base-Base interactions energy: -455.955 where: short stacking energy: -211.448 Base-Backbone interact. energy: -1.093 local terms energy: -239.885223 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -67.910 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -645.147937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.147937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147937 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.901 local terms energy: -198.596819 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -42.452 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -642.573750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.573750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.573750 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.139 local terms energy: -218.265794 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -563.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153447 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -160.085 Base-Backbone interact. energy: -1.003 local terms energy: -185.394078 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -38.812 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -472.783371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.783371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.783371 (E_RNA) where: Base-Base interactions energy: -291.151 where: short stacking energy: -130.979 Base-Backbone interact. energy: -1.163 local terms energy: -180.469511 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -277.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.191319 (E_RNA) where: Base-Base interactions energy: -128.314 where: short stacking energy: -77.815 Base-Backbone interact. energy: -1.428 local terms energy: -147.448649 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -8.021 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -221.955020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.955020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.955020 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.635 local terms energy: -147.392824 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -851.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.248110 (E_RNA) where: Base-Base interactions energy: -592.746 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.909 local terms energy: -257.593099 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -78.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -759.118602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.118602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.118602 (E_RNA) where: Base-Base interactions energy: -527.346 where: short stacking energy: -230.108 Base-Backbone interact. energy: -1.164 local terms energy: -230.608286 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -57.805 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -720.294323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.294323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.294323 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -218.628 Base-Backbone interact. energy: -0.837 local terms energy: -242.727752 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -64.403 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -687.571708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.571708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.571708 (E_RNA) where: Base-Base interactions energy: -476.324 where: short stacking energy: -198.667 Base-Backbone interact. energy: -0.493 local terms energy: -210.755061 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -20.195 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -642.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488919 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -167.769 Base-Backbone interact. energy: -1.710 local terms energy: -199.912016 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -36.024 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -647.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.194736 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -186.051 Base-Backbone interact. energy: 0.011 local terms energy: -211.177138 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -13.753 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: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -543.329571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.329571 (E_RNA) where: Base-Base interactions energy: -344.507 where: short stacking energy: -177.419 Base-Backbone interact. energy: -0.780 local terms energy: -198.042028 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -48.882 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -468.667591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.667591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.667591 (E_RNA) where: Base-Base interactions energy: -302.195 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.242 local terms energy: -166.230418 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -32.937 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -213.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831585 (E_RNA) where: Base-Base interactions energy: -76.413 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.970 local terms energy: -136.448584 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -2.755 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -274.199280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.199280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.199280 (E_RNA) where: Base-Base interactions energy: -150.094 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.505 local terms energy: -123.599732 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -7.743 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -853.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.755693 (E_RNA) where: Base-Base interactions energy: -589.175 where: short stacking energy: -254.348 Base-Backbone interact. energy: -0.668 local terms energy: -263.913521 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -38.959 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -762.009395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.009395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.009395 (E_RNA) where: Base-Base interactions energy: -518.196 where: short stacking energy: -228.042 Base-Backbone interact. energy: -0.838 local terms energy: -242.974622 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -720.044229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.044229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.044229 (E_RNA) where: Base-Base interactions energy: -476.016 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.408 local terms energy: -243.619899 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -665.521154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.521154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.521154 (E_RNA) where: Base-Base interactions energy: -460.914 where: short stacking energy: -193.403 Base-Backbone interact. energy: -1.014 local terms energy: -203.593437 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.327 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -621.056778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056778 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -161.038 Base-Backbone interact. energy: 0.848 local terms energy: -195.231932 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -39.101 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -661.658296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.658296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.658296 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -187.452 Base-Backbone interact. energy: -0.406 local terms energy: -223.006933 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -51.775 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -511.519876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519876 (E_RNA) where: Base-Base interactions energy: -332.218 where: short stacking energy: -141.292 Base-Backbone interact. energy: 0.070 local terms energy: -179.371893 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -27.717 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -450.328560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.328560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.328560 (E_RNA) where: Base-Base interactions energy: -285.658 where: short stacking energy: -128.933 Base-Backbone interact. energy: -0.885 local terms energy: -163.784757 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -17.048 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -218.092604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.092604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092604 (E_RNA) where: Base-Base interactions energy: -83.048 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.984 local terms energy: -134.060245 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: 2.711 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: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -243.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.903011 (E_RNA) where: Base-Base interactions energy: -130.089 where: short stacking energy: -76.763 Base-Backbone interact. energy: 8.951 local terms energy: -122.765212 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: 7.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -851.407025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.407025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.407025 (E_RNA) where: Base-Base interactions energy: -594.019 where: short stacking energy: -244.159 Base-Backbone interact. energy: -0.886 local terms energy: -256.502803 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -77.529 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -750.676004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.676004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.676004 (E_RNA) where: Base-Base interactions energy: -527.621 where: short stacking energy: -237.727 Base-Backbone interact. energy: -0.753 local terms energy: -222.301174 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -64.295 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -741.137064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.137064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.137064 (E_RNA) where: Base-Base interactions energy: -489.752 where: short stacking energy: -225.703 Base-Backbone interact. energy: -1.480 local terms energy: -249.905011 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -676.597193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.597193 (E_RNA) where: Base-Base interactions energy: -453.365 where: short stacking energy: -189.281 Base-Backbone interact. energy: -1.886 local terms energy: -221.346046 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -688.005185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.005185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.005185 (E_RNA) where: Base-Base interactions energy: -477.955 where: short stacking energy: -192.363 Base-Backbone interact. energy: 0.062 local terms energy: -210.111983 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -628.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.707641 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -190.868 Base-Backbone interact. energy: 4.983 local terms energy: -188.287506 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -32.016 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: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -520.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009412 (E_RNA) where: Base-Base interactions energy: -346.627 where: short stacking energy: -133.064 Base-Backbone interact. energy: -1.324 local terms energy: -172.058188 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -444.757935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.757935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.757935 (E_RNA) where: Base-Base interactions energy: -280.098 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.650 local terms energy: -164.010302 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -26.484 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -290.676335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.676335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.676335 (E_RNA) where: Base-Base interactions energy: -165.200 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.769 local terms energy: -124.707079 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -200.434728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.434728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.434728 (E_RNA) where: Base-Base interactions energy: -65.938 where: short stacking energy: -63.063 Base-Backbone interact. energy: 0.349 local terms energy: -134.845612 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -859.970142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.970142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.970142 (E_RNA) where: Base-Base interactions energy: -601.305 where: short stacking energy: -256.971 Base-Backbone interact. energy: -1.014 local terms energy: -257.650848 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -74.853 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -762.609196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.609196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.609196 (E_RNA) where: Base-Base interactions energy: -514.211 where: short stacking energy: -247.169 Base-Backbone interact. energy: -0.989 local terms energy: -247.409597 where: bonds (distance) C4'-P energy: -48.847 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -69.378 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -750.942964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.942964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.942964 (E_RNA) where: Base-Base interactions energy: -521.483 where: short stacking energy: -219.213 Base-Backbone interact. energy: -0.909 local terms energy: -228.550108 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -63.699 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: 73 Temperature: 1.050000 Total energy: -706.384473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.384473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.384473 (E_RNA) where: Base-Base interactions energy: -486.501 where: short stacking energy: -184.528 Base-Backbone interact. energy: -1.392 local terms energy: -218.491269 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -658.078845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.078845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.078845 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -175.996 Base-Backbone interact. energy: -0.460 local terms energy: -225.032364 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -611.122790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122790 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -151.630 Base-Backbone interact. energy: -2.020 local terms energy: -186.775069 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -490.690800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.690800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.690800 (E_RNA) where: Base-Base interactions energy: -322.432 where: short stacking energy: -150.893 Base-Backbone interact. energy: 3.215 local terms energy: -171.473402 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -30.274 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -547.015936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015936 (E_RNA) where: Base-Base interactions energy: -355.123 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.761 local terms energy: -191.131508 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -291.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.213876 (E_RNA) where: Base-Base interactions energy: -136.845 where: short stacking energy: -77.596 Base-Backbone interact. energy: 1.143 local terms energy: -155.511462 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -231.571959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.571959 (E_RNA) where: Base-Base interactions energy: -88.008 where: short stacking energy: -85.537 Base-Backbone interact. energy: -0.416 local terms energy: -143.148052 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -10.771 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -853.325587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.325587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.325587 (E_RNA) where: Base-Base interactions energy: -600.575 where: short stacking energy: -250.296 Base-Backbone interact. energy: 0.826 local terms energy: -253.577089 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -75.941 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -756.332267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.332267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.332267 (E_RNA) where: Base-Base interactions energy: -518.051 where: short stacking energy: -230.286 Base-Backbone interact. energy: -0.981 local terms energy: -237.300104 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -65.055 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -757.567522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.567522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.567522 (E_RNA) where: Base-Base interactions energy: -526.353 where: short stacking energy: -209.246 Base-Backbone interact. energy: -0.763 local terms energy: -230.451586 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -56.650 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -704.214175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.214175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.214175 (E_RNA) where: Base-Base interactions energy: -489.532 where: short stacking energy: -213.771 Base-Backbone interact. energy: -1.413 local terms energy: -213.269144 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.039 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -49.413 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -642.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.788751 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -184.268 Base-Backbone interact. energy: 1.693 local terms energy: -193.702255 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -578.852618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.852618 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -172.377 Base-Backbone interact. energy: 1.638 local terms energy: -186.464456 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -42.465 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -568.043503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043503 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -173.435 Base-Backbone interact. energy: -0.667 local terms energy: -183.941846 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -440.508804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508804 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -131.032 Base-Backbone interact. energy: -1.560 local terms energy: -170.281653 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -27.363 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -305.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.032857 (E_RNA) where: Base-Base interactions energy: -152.063 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.074 local terms energy: -152.895795 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -15.983 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -212.346318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.346318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.346318 (E_RNA) where: Base-Base interactions energy: -80.463 where: short stacking energy: -70.241 Base-Backbone interact. energy: 1.678 local terms energy: -133.561816 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: 2.612 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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -875.844366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.844366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.844366 (E_RNA) where: Base-Base interactions energy: -618.724 where: short stacking energy: -262.023 Base-Backbone interact. energy: -0.084 local terms energy: -257.036014 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -759.816617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.816617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.816617 (E_RNA) where: Base-Base interactions energy: -519.971 where: short stacking energy: -245.453 Base-Backbone interact. energy: -0.421 local terms energy: -239.424954 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -71.551 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -732.976878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.976878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.976878 (E_RNA) where: Base-Base interactions energy: -519.558 where: short stacking energy: -219.247 Base-Backbone interact. energy: -0.464 local terms energy: -212.954837 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -54.437 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -697.037170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.037170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.037170 (E_RNA) where: Base-Base interactions energy: -475.514 where: short stacking energy: -202.101 Base-Backbone interact. energy: -1.568 local terms energy: -219.954327 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -55.741 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -671.677756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.677756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.677756 (E_RNA) where: Base-Base interactions energy: -466.038 where: short stacking energy: -183.864 Base-Backbone interact. energy: -0.818 local terms energy: -204.821576 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -598.375525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375525 (E_RNA) where: Base-Base interactions energy: -392.948 where: short stacking energy: -169.539 Base-Backbone interact. energy: -1.494 local terms energy: -203.933539 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -498.273059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.273059 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.666 local terms energy: -172.912615 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -35.961 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -416.881239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.881239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.881239 (E_RNA) where: Base-Base interactions energy: -261.123 where: short stacking energy: -118.018 Base-Backbone interact. energy: -1.165 local terms energy: -154.593139 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -288.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.013525 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -75.183 Base-Backbone interact. energy: 0.145 local terms energy: -136.809775 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -5.292 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -225.039385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.039385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.039385 (E_RNA) where: Base-Base interactions energy: -96.171 where: short stacking energy: -70.075 Base-Backbone interact. energy: 0.080 local terms energy: -128.949314 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -857.222761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.222761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.222761 (E_RNA) where: Base-Base interactions energy: -599.709 where: short stacking energy: -253.700 Base-Backbone interact. energy: -1.770 local terms energy: -255.743427 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -777.410292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.410292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.410292 (E_RNA) where: Base-Base interactions energy: -527.234 where: short stacking energy: -244.747 Base-Backbone interact. energy: -0.309 local terms energy: -249.867509 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -742.371251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.371251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.371251 (E_RNA) where: Base-Base interactions energy: -514.621 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.794 local terms energy: -226.955893 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -52.677 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -741.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.036140 (E_RNA) where: Base-Base interactions energy: -520.332 where: short stacking energy: -217.299 Base-Backbone interact. energy: 1.645 local terms energy: -222.349265 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -646.131804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.131804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.131804 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -182.798 Base-Backbone interact. energy: -0.830 local terms energy: -199.172255 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -581.549662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549662 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.632 local terms energy: -194.539486 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -35.878 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -451.761854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.761854 (E_RNA) where: Base-Base interactions energy: -295.434 where: short stacking energy: -149.658 Base-Backbone interact. energy: -1.553 local terms energy: -154.775274 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -483.977261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977261 (E_RNA) where: Base-Base interactions energy: -331.607 where: short stacking energy: -155.311 Base-Backbone interact. energy: 2.213 local terms energy: -154.583694 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -239.437736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.437736 (E_RNA) where: Base-Base interactions energy: -103.483 where: short stacking energy: -67.605 Base-Backbone interact. energy: -2.449 local terms energy: -133.505462 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -265.628845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.628845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.628845 (E_RNA) where: Base-Base interactions energy: -123.322 where: short stacking energy: -74.235 Base-Backbone interact. energy: 0.677 local terms energy: -142.983704 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -3.752 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -851.804347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.804347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.804347 (E_RNA) where: Base-Base interactions energy: -601.822 where: short stacking energy: -260.812 Base-Backbone interact. energy: 1.045 local terms energy: -251.027205 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -776.738514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.738514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.738514 (E_RNA) where: Base-Base interactions energy: -528.790 where: short stacking energy: -231.156 Base-Backbone interact. energy: -0.231 local terms energy: -247.717204 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -30.263 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -724.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.192776 (E_RNA) where: Base-Base interactions energy: -498.320 where: short stacking energy: -218.680 Base-Backbone interact. energy: -1.994 local terms energy: -223.879502 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -709.774051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.774051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.774051 (E_RNA) where: Base-Base interactions energy: -494.774 where: short stacking energy: -209.572 Base-Backbone interact. energy: -1.920 local terms energy: -213.080613 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -53.886 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -675.506555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.506555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.506555 (E_RNA) where: Base-Base interactions energy: -458.736 where: short stacking energy: -190.736 Base-Backbone interact. energy: -0.319 local terms energy: -216.451672 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -46.212 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -561.454731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454731 (E_RNA) where: Base-Base interactions energy: -366.006 where: short stacking energy: -159.726 Base-Backbone interact. energy: -2.223 local terms energy: -193.226189 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -447.439703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.439703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.439703 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.867 local terms energy: -172.984342 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -31.714 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -459.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.847047 (E_RNA) where: Base-Base interactions energy: -295.453 where: short stacking energy: -150.359 Base-Backbone interact. energy: 0.111 local terms energy: -164.504446 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -249.497549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.497549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.497549 (E_RNA) where: Base-Base interactions energy: -101.347 where: short stacking energy: -67.431 Base-Backbone interact. energy: -1.338 local terms energy: -146.811957 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -10.306 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -239.025351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.025351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.025351 (E_RNA) where: Base-Base interactions energy: -102.984 where: short stacking energy: -77.782 Base-Backbone interact. energy: 6.233 local terms energy: -142.275192 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -8.550 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -867.292141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.292141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.292141 (E_RNA) where: Base-Base interactions energy: -605.436 where: short stacking energy: -256.258 Base-Backbone interact. energy: -0.745 local terms energy: -261.111024 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -36.695 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -761.827939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.827939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.827939 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -245.056 Base-Backbone interact. energy: -1.169 local terms energy: -251.485245 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -41.136 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -742.622363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.622363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.622363 (E_RNA) where: Base-Base interactions energy: -519.992 where: short stacking energy: -224.281 Base-Backbone interact. energy: 1.128 local terms energy: -223.758868 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -740.307852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.307852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.307852 (E_RNA) where: Base-Base interactions energy: -512.376 where: short stacking energy: -211.798 Base-Backbone interact. energy: -1.697 local terms energy: -226.235333 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -54.614 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -676.152341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.152341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.152341 (E_RNA) where: Base-Base interactions energy: -477.981 where: short stacking energy: -207.445 Base-Backbone interact. energy: 7.757 local terms energy: -205.928147 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -561.445168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445168 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.627 local terms energy: -179.794206 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -513.424166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424166 (E_RNA) where: Base-Base interactions energy: -325.566 where: short stacking energy: -157.701 Base-Backbone interact. energy: 0.867 local terms energy: -188.725114 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.087 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -439.368635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.368635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.368635 (E_RNA) where: Base-Base interactions energy: -266.330 where: short stacking energy: -115.536 Base-Backbone interact. energy: -1.069 local terms energy: -171.969186 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -24.255 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -213.668602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.668602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668602 (E_RNA) where: Base-Base interactions energy: -90.376 where: short stacking energy: -70.284 Base-Backbone interact. energy: 1.235 local terms energy: -124.527275 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: 2.400 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -291.764790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.764790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.764790 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.293 local terms energy: -145.190921 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -8.980 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: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -855.990602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.990602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.990602 (E_RNA) where: Base-Base interactions energy: -605.893 where: short stacking energy: -257.179 Base-Backbone interact. energy: -0.031 local terms energy: -250.067122 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -72.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -764.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.121154 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -232.461 Base-Backbone interact. energy: 0.143 local terms energy: -249.087736 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -68.606 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -724.391110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.391110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.391110 (E_RNA) where: Base-Base interactions energy: -506.960 where: short stacking energy: -195.985 Base-Backbone interact. energy: -1.270 local terms energy: -216.160523 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -36.179 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -699.872041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.872041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.872041 (E_RNA) where: Base-Base interactions energy: -485.541 where: short stacking energy: -192.550 Base-Backbone interact. energy: -0.494 local terms energy: -213.837479 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.605 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -644.406933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.406933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.406933 (E_RNA) where: Base-Base interactions energy: -455.486 where: short stacking energy: -189.124 Base-Backbone interact. energy: -3.942 local terms energy: -184.979047 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.559 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -585.445804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.445804 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -164.687 Base-Backbone interact. energy: -1.206 local terms energy: -192.982971 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -36.728 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -488.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403344 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -143.501 Base-Backbone interact. energy: 0.312 local terms energy: -182.997378 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -28.937 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -447.893169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.893169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.893169 (E_RNA) where: Base-Base interactions energy: -293.307 where: short stacking energy: -121.008 Base-Backbone interact. energy: -1.272 local terms energy: -153.314498 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -236.568032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.568032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.568032 (E_RNA) where: Base-Base interactions energy: -108.996 where: short stacking energy: -71.047 Base-Backbone interact. energy: 0.181 local terms energy: -127.753308 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -260.693383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.693383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.693383 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -79.300 Base-Backbone interact. energy: 0.618 local terms energy: -123.951911 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: 5.950 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: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -855.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.283316 (E_RNA) where: Base-Base interactions energy: -595.293 where: short stacking energy: -263.320 Base-Backbone interact. energy: -0.736 local terms energy: -259.255026 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -76.054 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -775.401405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.401405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.401405 (E_RNA) where: Base-Base interactions energy: -523.189 where: short stacking energy: -237.273 Base-Backbone interact. energy: -1.037 local terms energy: -251.175708 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -69.956 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -727.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.034019 (E_RNA) where: Base-Base interactions energy: -506.392 where: short stacking energy: -209.805 Base-Backbone interact. energy: 0.349 local terms energy: -220.990780 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -723.430574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.430574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.430574 (E_RNA) where: Base-Base interactions energy: -499.334 where: short stacking energy: -202.420 Base-Backbone interact. energy: -0.716 local terms energy: -223.379969 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -62.021 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -644.474817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.474817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.474817 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -186.574 Base-Backbone interact. energy: -1.922 local terms energy: -194.587712 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -40.479 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -551.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.702829 (E_RNA) where: Base-Base interactions energy: -363.173 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.749 local terms energy: -187.781303 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -481.122926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.122926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.122926 (E_RNA) where: Base-Base interactions energy: -322.431 where: short stacking energy: -132.693 Base-Backbone interact. energy: 1.315 local terms energy: -160.006761 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -19.154 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -455.439323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.439323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439323 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -119.943 Base-Backbone interact. energy: -1.544 local terms energy: -168.347366 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -16.114 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: 80 Temperature: 1.300000 Total energy: -271.098576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.098576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.098576 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -82.865 Base-Backbone interact. energy: 2.011 local terms energy: -121.828531 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: 7.437 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -207.826625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826625 (E_RNA) where: Base-Base interactions energy: -72.170 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.870 local terms energy: -134.786561 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -0.268 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: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -848.917080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.917080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.917080 (E_RNA) where: Base-Base interactions energy: -596.259 where: short stacking energy: -252.158 Base-Backbone interact. energy: -0.383 local terms energy: -252.275491 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -776.056357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.056357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.056357 (E_RNA) where: Base-Base interactions energy: -527.674 where: short stacking energy: -235.176 Base-Backbone interact. energy: -0.556 local terms energy: -247.826115 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -67.694 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: 81 Temperature: 1.000000 Total energy: -714.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.705778 (E_RNA) where: Base-Base interactions energy: -488.028 where: short stacking energy: -199.366 Base-Backbone interact. energy: 0.908 local terms energy: -227.585872 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -51.062 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -734.813643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.813643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.813643 (E_RNA) where: Base-Base interactions energy: -515.091 where: short stacking energy: -225.922 Base-Backbone interact. energy: -1.232 local terms energy: -218.490493 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -639.137069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.137069 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -189.428 Base-Backbone interact. energy: -1.187 local terms energy: -198.748424 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -37.310 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -576.909030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909030 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.950 local terms energy: -193.983396 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -32.756 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: 81 Temperature: 1.200000 Total energy: -474.633368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.633368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.633368 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -132.099 Base-Backbone interact. energy: -2.946 local terms energy: -167.881119 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -424.502567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.502567 (E_RNA) where: Base-Base interactions energy: -254.122 where: short stacking energy: -116.974 Base-Backbone interact. energy: -1.351 local terms energy: -169.030325 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -22.323 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: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -345.720098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.720098 (E_RNA) where: Base-Base interactions energy: -195.954 where: short stacking energy: -108.175 Base-Backbone interact. energy: 0.865 local terms energy: -150.631572 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -14.148 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -219.362310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.362310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.362310 (E_RNA) where: Base-Base interactions energy: -72.101 where: short stacking energy: -66.799 Base-Backbone interact. energy: 0.452 local terms energy: -147.713255 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -1.732 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -868.221067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.221067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.221067 (E_RNA) where: Base-Base interactions energy: -614.027 where: short stacking energy: -263.222 Base-Backbone interact. energy: 0.193 local terms energy: -254.386884 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -39.605 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -783.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.909392 (E_RNA) where: Base-Base interactions energy: -524.203 where: short stacking energy: -239.601 Base-Backbone interact. energy: -0.144 local terms energy: -259.562370 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -73.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -747.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.320344 (E_RNA) where: Base-Base interactions energy: -524.433 where: short stacking energy: -213.433 Base-Backbone interact. energy: -1.099 local terms energy: -221.788402 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -701.664402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.664402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.664402 (E_RNA) where: Base-Base interactions energy: -473.999 where: short stacking energy: -201.584 Base-Backbone interact. energy: -1.612 local terms energy: -226.053694 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -53.814 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -661.446485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.446485 (E_RNA) where: Base-Base interactions energy: -451.933 where: short stacking energy: -175.779 Base-Backbone interact. energy: 1.417 local terms energy: -210.930307 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -42.348 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: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -547.133103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133103 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -170.251 Base-Backbone interact. energy: 0.652 local terms energy: -173.494200 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -33.400 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -435.550924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.550924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.550924 (E_RNA) where: Base-Base interactions energy: -277.003 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.933 local terms energy: -157.614933 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -24.947 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -532.208473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208473 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -150.475 Base-Backbone interact. energy: -1.532 local terms energy: -173.164319 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -213.365526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.365526 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -66.307 Base-Backbone interact. energy: 0.854 local terms energy: -141.165497 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.344 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -304.418332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.418332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418332 (E_RNA) where: Base-Base interactions energy: -160.222 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.820 local terms energy: -143.376553 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -872.839329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.839329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.839329 (E_RNA) where: Base-Base interactions energy: -611.459 where: short stacking energy: -269.049 Base-Backbone interact. energy: -0.474 local terms energy: -260.906793 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -767.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.510384 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -232.695 Base-Backbone interact. energy: -0.662 local terms energy: -224.981686 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -730.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.569469 (E_RNA) where: Base-Base interactions energy: -511.305 where: short stacking energy: -245.470 Base-Backbone interact. energy: 0.169 local terms energy: -219.433407 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -62.895 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -703.108318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.108318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.108318 (E_RNA) where: Base-Base interactions energy: -489.715 where: short stacking energy: -201.964 Base-Backbone interact. energy: -2.962 local terms energy: -210.431335 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -618.590472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.590472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.590472 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -158.784 Base-Backbone interact. energy: 1.446 local terms energy: -200.313048 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -589.743321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743321 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.431 local terms energy: -190.062239 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -457.217945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217945 (E_RNA) where: Base-Base interactions energy: -283.813 where: short stacking energy: -130.640 Base-Backbone interact. energy: -1.095 local terms energy: -172.309964 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -559.928441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928441 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.438 local terms energy: -178.583998 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -38.224 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -211.216087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.216087 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -47.935 Base-Backbone interact. energy: 1.481 local terms energy: -142.393877 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -307.134436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.134436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.134436 (E_RNA) where: Base-Base interactions energy: -172.093 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.629 local terms energy: -134.412643 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -10.741 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: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -872.185316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.185316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.185316 (E_RNA) where: Base-Base interactions energy: -606.933 where: short stacking energy: -260.034 Base-Backbone interact. energy: -0.235 local terms energy: -265.017790 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -743.837421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.837421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.837421 (E_RNA) where: Base-Base interactions energy: -506.016 where: short stacking energy: -218.990 Base-Backbone interact. energy: -1.565 local terms energy: -236.256696 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -66.764 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -745.567458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.567458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.567458 (E_RNA) where: Base-Base interactions energy: -500.971 where: short stacking energy: -233.068 Base-Backbone interact. energy: 0.314 local terms energy: -244.910330 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -70.057 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -675.933634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.933634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.933634 (E_RNA) where: Base-Base interactions energy: -466.620 where: short stacking energy: -194.704 Base-Backbone interact. energy: -2.825 local terms energy: -206.488910 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -46.021 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: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -648.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.478869 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -168.150 Base-Backbone interact. energy: -1.852 local terms energy: -219.955168 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -44.936 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -579.368623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368623 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -177.834 Base-Backbone interact. energy: 0.731 local terms energy: -197.497854 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -589.607168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607168 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -170.757 Base-Backbone interact. energy: -1.768 local terms energy: -171.934707 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -397.512668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.512668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512668 (E_RNA) where: Base-Base interactions energy: -234.838 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.408 local terms energy: -162.267056 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -293.557971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.557971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.557971 (E_RNA) where: Base-Base interactions energy: -173.069 where: short stacking energy: -90.642 Base-Backbone interact. energy: -1.827 local terms energy: -118.662462 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -1.248 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -223.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.785820 (E_RNA) where: Base-Base interactions energy: -74.685 where: short stacking energy: -71.500 Base-Backbone interact. energy: 0.986 local terms energy: -150.086185 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -6.552 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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -864.239015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.239015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.239015 (E_RNA) where: Base-Base interactions energy: -607.910 where: short stacking energy: -265.697 Base-Backbone interact. energy: 0.326 local terms energy: -256.655190 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.344 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -760.657075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.657075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.657075 (E_RNA) where: Base-Base interactions energy: -512.622 where: short stacking energy: -228.512 Base-Backbone interact. energy: -0.121 local terms energy: -247.914507 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -730.763604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.763604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.763604 (E_RNA) where: Base-Base interactions energy: -496.505 where: short stacking energy: -220.153 Base-Backbone interact. energy: 1.399 local terms energy: -235.657351 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -58.295 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -699.991532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.991532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.991532 (E_RNA) where: Base-Base interactions energy: -473.244 where: short stacking energy: -209.816 Base-Backbone interact. energy: 0.925 local terms energy: -227.672239 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -53.194 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -655.792888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.792888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.792888 (E_RNA) where: Base-Base interactions energy: -454.121 where: short stacking energy: -183.523 Base-Backbone interact. energy: -1.298 local terms energy: -200.373695 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -651.717849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.717849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.717849 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -194.095 Base-Backbone interact. energy: -1.603 local terms energy: -209.999607 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -43.351 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -550.542113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.542113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.542113 (E_RNA) where: Base-Base interactions energy: -364.576 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.168 local terms energy: -185.797351 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -313.455148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455148 (E_RNA) where: Base-Base interactions energy: -161.847 where: short stacking energy: -114.531 Base-Backbone interact. energy: 3.108 local terms energy: -154.716542 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -17.084 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -352.505659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.505659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.505659 (E_RNA) where: Base-Base interactions energy: -188.707 where: short stacking energy: -99.636 Base-Backbone interact. energy: -1.113 local terms energy: -162.685579 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -12.026 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -198.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.619297 (E_RNA) where: Base-Base interactions energy: -77.020 where: short stacking energy: -58.793 Base-Backbone interact. energy: -1.226 local terms energy: -120.373079 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: 4.529 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -849.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.919623 (E_RNA) where: Base-Base interactions energy: -596.449 where: short stacking energy: -251.045 Base-Backbone interact. energy: 1.019 local terms energy: -254.490019 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -72.434 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -774.693016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.693016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.693016 (E_RNA) where: Base-Base interactions energy: -535.401 where: short stacking energy: -252.210 Base-Backbone interact. energy: -0.015 local terms energy: -239.277360 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -74.143 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -741.327031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.327031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.327031 (E_RNA) where: Base-Base interactions energy: -516.177 where: short stacking energy: -229.197 Base-Backbone interact. energy: 0.197 local terms energy: -225.346408 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -61.579 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -743.305735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.305735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.305735 (E_RNA) where: Base-Base interactions energy: -508.565 where: short stacking energy: -229.895 Base-Backbone interact. energy: -0.842 local terms energy: -233.898595 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -64.743 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -711.421451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.421451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.421451 (E_RNA) where: Base-Base interactions energy: -485.856 where: short stacking energy: -197.527 Base-Backbone interact. energy: 0.431 local terms energy: -225.995839 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -37.768 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -644.777428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.777428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.777428 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -186.750 Base-Backbone interact. energy: -1.518 local terms energy: -192.486861 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -46.883 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -575.699693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699693 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -161.304 Base-Backbone interact. energy: 2.657 local terms energy: -199.396166 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -313.173708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.173708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.173708 (E_RNA) where: Base-Base interactions energy: -182.154 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.338 local terms energy: -130.681900 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -341.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.402292 (E_RNA) where: Base-Base interactions energy: -221.256 where: short stacking energy: -97.730 Base-Backbone interact. energy: -1.749 local terms energy: -118.397043 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -218.918652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.918652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.918652 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.918 local terms energy: -134.023001 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -861.222637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.222637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.222637 (E_RNA) where: Base-Base interactions energy: -596.959 where: short stacking energy: -252.360 Base-Backbone interact. energy: -1.123 local terms energy: -263.140961 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -74.170 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -754.874361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.874361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.874361 (E_RNA) where: Base-Base interactions energy: -517.304 where: short stacking energy: -220.947 Base-Backbone interact. energy: -0.010 local terms energy: -237.560335 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -67.605 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: 87 Temperature: 1.000000 Total energy: -742.449932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.449932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.449932 (E_RNA) where: Base-Base interactions energy: -499.943 where: short stacking energy: -230.549 Base-Backbone interact. energy: -0.191 local terms energy: -242.315986 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -65.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -704.134755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.134755 (E_RNA) where: Base-Base interactions energy: -494.391 where: short stacking energy: -207.487 Base-Backbone interact. energy: -0.651 local terms energy: -209.092948 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -28.114 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: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -672.822345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.822345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.822345 (E_RNA) where: Base-Base interactions energy: -479.212 where: short stacking energy: -200.075 Base-Backbone interact. energy: -0.554 local terms energy: -193.056504 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -52.868 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: 87 Temperature: 1.150000 Total energy: -645.374117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.374117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.374117 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -182.051 Base-Backbone interact. energy: -2.957 local terms energy: -201.894008 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -39.924 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -530.982849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.982849 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.306 local terms energy: -195.254449 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -352.739742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.739742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.739742 (E_RNA) where: Base-Base interactions energy: -207.481 where: short stacking energy: -109.806 Base-Backbone interact. energy: 1.756 local terms energy: -147.013823 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -14.170 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: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -283.236999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.236999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.236999 (E_RNA) where: Base-Base interactions energy: -146.238 where: short stacking energy: -95.305 Base-Backbone interact. energy: -1.139 local terms energy: -135.860517 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -7.225 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -231.382402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.382402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.382402 (E_RNA) where: Base-Base interactions energy: -96.183 where: short stacking energy: -64.031 Base-Backbone interact. energy: 0.430 local terms energy: -135.629909 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -857.953561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.953561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.953561 (E_RNA) where: Base-Base interactions energy: -595.531 where: short stacking energy: -263.515 Base-Backbone interact. energy: -0.483 local terms energy: -261.939230 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -781.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.249078 (E_RNA) where: Base-Base interactions energy: -549.000 where: short stacking energy: -235.380 Base-Backbone interact. energy: 1.419 local terms energy: -233.668462 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -760.849802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.849802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.849802 (E_RNA) where: Base-Base interactions energy: -513.243 where: short stacking energy: -233.533 Base-Backbone interact. energy: -0.765 local terms energy: -246.841896 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -670.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.184595 (E_RNA) where: Base-Base interactions energy: -453.431 where: short stacking energy: -188.628 Base-Backbone interact. energy: -0.839 local terms energy: -215.915081 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -44.368 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -686.049180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.049180 (E_RNA) where: Base-Base interactions energy: -481.404 where: short stacking energy: -198.193 Base-Backbone interact. energy: -1.294 local terms energy: -203.350880 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -52.774 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: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -599.854304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.854304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854304 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -170.350 Base-Backbone interact. energy: 0.394 local terms energy: -191.127048 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -560.520265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.520265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520265 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -162.842 Base-Backbone interact. energy: -2.543 local terms energy: -193.260518 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -33.020 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -353.507354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.507354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507354 (E_RNA) where: Base-Base interactions energy: -187.082 where: short stacking energy: -94.806 Base-Backbone interact. energy: -1.195 local terms energy: -165.231095 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -299.828136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.828136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.828136 (E_RNA) where: Base-Base interactions energy: -169.483 where: short stacking energy: -83.813 Base-Backbone interact. energy: 0.615 local terms energy: -130.959811 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: 3.184 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -212.497819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.497819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.497819 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -64.343 Base-Backbone interact. energy: -1.516 local terms energy: -143.079423 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: 1.663 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -865.296536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.296536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.296536 (E_RNA) where: Base-Base interactions energy: -618.073 where: short stacking energy: -263.629 Base-Backbone interact. energy: -0.748 local terms energy: -246.474800 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -76.226 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -758.632029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.632029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.632029 (E_RNA) where: Base-Base interactions energy: -535.224 where: short stacking energy: -227.382 Base-Backbone interact. energy: -2.231 local terms energy: -221.177491 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -57.459 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: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -751.262832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.262832 (E_RNA) where: Base-Base interactions energy: -493.258 where: short stacking energy: -224.071 Base-Backbone interact. energy: -0.166 local terms energy: -257.839462 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -68.316 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -728.675012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.675012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.675012 (E_RNA) where: Base-Base interactions energy: -502.446 where: short stacking energy: -210.574 Base-Backbone interact. energy: -0.411 local terms energy: -225.817694 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -57.742 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: 89 Temperature: 1.100000 Total energy: -653.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.975271 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -178.462 Base-Backbone interact. energy: -0.563 local terms energy: -211.689918 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -42.946 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -622.084115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.084115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.084115 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -187.352 Base-Backbone interact. energy: 1.163 local terms energy: -203.444276 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -513.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475687 (E_RNA) where: Base-Base interactions energy: -332.344 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.278 local terms energy: -181.409987 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -399.464107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464107 (E_RNA) where: Base-Base interactions energy: -235.133 where: short stacking energy: -113.868 Base-Backbone interact. energy: 1.007 local terms energy: -165.339041 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -366.470313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.470313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.470313 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -98.855 Base-Backbone interact. energy: -1.050 local terms energy: -145.818708 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -200.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.890540 (E_RNA) where: Base-Base interactions energy: -62.905 where: short stacking energy: -53.345 Base-Backbone interact. energy: -0.359 local terms energy: -137.626359 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: 2.509 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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -860.639757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.639757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.639757 (E_RNA) where: Base-Base interactions energy: -589.230 where: short stacking energy: -250.456 Base-Backbone interact. energy: -0.713 local terms energy: -270.696765 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -76.677 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -761.885593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.885593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.885593 (E_RNA) where: Base-Base interactions energy: -514.202 where: short stacking energy: -228.786 Base-Backbone interact. energy: -1.107 local terms energy: -246.577199 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -768.988475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.988475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.988475 (E_RNA) where: Base-Base interactions energy: -527.686 where: short stacking energy: -251.201 Base-Backbone interact. energy: -0.052 local terms energy: -241.251258 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -716.668294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.668294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.668294 (E_RNA) where: Base-Base interactions energy: -487.331 where: short stacking energy: -213.867 Base-Backbone interact. energy: 0.816 local terms energy: -230.152669 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -55.916 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -674.137007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.137007 (E_RNA) where: Base-Base interactions energy: -478.139 where: short stacking energy: -199.387 Base-Backbone interact. energy: -0.368 local terms energy: -195.630008 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -583.582996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582996 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -169.476 Base-Backbone interact. energy: 1.323 local terms energy: -189.859680 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -42.451 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -526.866956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866956 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -156.938 Base-Backbone interact. energy: 0.061 local terms energy: -164.663986 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -36.098 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -397.368230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.368230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.368230 (E_RNA) where: Base-Base interactions energy: -240.157 where: short stacking energy: -112.861 Base-Backbone interact. energy: -2.421 local terms energy: -154.789742 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -323.723642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.723642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.723642 (E_RNA) where: Base-Base interactions energy: -179.982 where: short stacking energy: -103.550 Base-Backbone interact. energy: -1.340 local terms energy: -142.401437 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -211.010113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.010113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.010113 (E_RNA) where: Base-Base interactions energy: -75.846 where: short stacking energy: -56.263 Base-Backbone interact. energy: 0.483 local terms energy: -135.647050 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -4.530 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: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -879.692117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.692117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.692117 (E_RNA) where: Base-Base interactions energy: -607.809 where: short stacking energy: -255.208 Base-Backbone interact. energy: -0.774 local terms energy: -271.108565 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -53.278 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -771.025031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.025031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.025031 (E_RNA) where: Base-Base interactions energy: -514.605 where: short stacking energy: -245.680 Base-Backbone interact. energy: -0.957 local terms energy: -255.462578 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -738.309569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.309569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.309569 (E_RNA) where: Base-Base interactions energy: -526.899 where: short stacking energy: -224.368 Base-Backbone interact. energy: 0.584 local terms energy: -211.995122 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -61.692 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -726.592935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.592935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.592935 (E_RNA) where: Base-Base interactions energy: -491.352 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.386 local terms energy: -234.855622 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -41.677 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -680.853011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.853011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.853011 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -204.282 Base-Backbone interact. energy: -0.292 local terms energy: -201.926415 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -598.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816421 (E_RNA) where: Base-Base interactions energy: -393.126 where: short stacking energy: -170.143 Base-Backbone interact. energy: -1.672 local terms energy: -204.019106 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -32.572 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -542.670558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670558 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.806 local terms energy: -171.776520 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -32.168 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -420.468216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.468216 (E_RNA) where: Base-Base interactions energy: -243.732 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.990 local terms energy: -175.746126 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -31.045 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: 91 Temperature: 1.300000 Total energy: -326.713728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.713728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713728 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -95.137 Base-Backbone interact. energy: 0.884 local terms energy: -158.700008 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -13.474 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -220.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.978560 (E_RNA) where: Base-Base interactions energy: -83.341 where: short stacking energy: -77.535 Base-Backbone interact. energy: -0.924 local terms energy: -136.713138 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -856.530562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.530562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.530562 (E_RNA) where: Base-Base interactions energy: -601.311 where: short stacking energy: -263.186 Base-Backbone interact. energy: 0.317 local terms energy: -255.536731 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -76.335 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -771.225058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.225058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.225058 (E_RNA) where: Base-Base interactions energy: -525.419 where: short stacking energy: -239.778 Base-Backbone interact. energy: -0.260 local terms energy: -245.545580 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -37.218 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -721.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.436211 (E_RNA) where: Base-Base interactions energy: -506.133 where: short stacking energy: -204.268 Base-Backbone interact. energy: 3.077 local terms energy: -218.380003 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -708.168107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.168107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.168107 (E_RNA) where: Base-Base interactions energy: -494.700 where: short stacking energy: -209.031 Base-Backbone interact. energy: -1.548 local terms energy: -211.919874 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -663.024640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.024640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.024640 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -214.639 Base-Backbone interact. energy: -1.380 local terms energy: -216.917136 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -531.484790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484790 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -138.468 Base-Backbone interact. energy: 1.932 local terms energy: -184.607924 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -537.737863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.737863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.737863 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -152.390 Base-Backbone interact. energy: 1.397 local terms energy: -176.697355 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -35.622 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -388.578872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.578872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.578872 (E_RNA) where: Base-Base interactions energy: -221.179 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.640 local terms energy: -166.759739 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -16.031 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -292.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.133311 (E_RNA) where: Base-Base interactions energy: -150.465 where: short stacking energy: -82.018 Base-Backbone interact. energy: 2.024 local terms energy: -143.692524 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -220.224150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.224150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.224150 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -54.046 Base-Backbone interact. energy: -0.165 local terms energy: -146.155070 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -872.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.096896 (E_RNA) where: Base-Base interactions energy: -609.184 where: short stacking energy: -258.277 Base-Backbone interact. energy: -0.113 local terms energy: -262.800243 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -77.779 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -753.389668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.389668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.389668 (E_RNA) where: Base-Base interactions energy: -494.897 where: short stacking energy: -215.699 Base-Backbone interact. energy: -0.533 local terms energy: -257.960205 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -66.197 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -749.793897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.793897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.793897 (E_RNA) where: Base-Base interactions energy: -525.436 where: short stacking energy: -220.716 Base-Backbone interact. energy: 1.078 local terms energy: -225.435868 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -55.764 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -709.855329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.855329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.855329 (E_RNA) where: Base-Base interactions energy: -483.344 where: short stacking energy: -212.022 Base-Backbone interact. energy: -0.397 local terms energy: -226.113901 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -55.132 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -697.456802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.456802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.456802 (E_RNA) where: Base-Base interactions energy: -486.162 where: short stacking energy: -206.645 Base-Backbone interact. energy: -1.209 local terms energy: -210.086202 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.293205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293205 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -152.044 Base-Backbone interact. energy: -1.134 local terms energy: -198.657319 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -550.639604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639604 (E_RNA) where: Base-Base interactions energy: -345.780 where: short stacking energy: -146.233 Base-Backbone interact. energy: -0.146 local terms energy: -204.713239 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -38.497 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -371.283093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.283093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283093 (E_RNA) where: Base-Base interactions energy: -232.374 where: short stacking energy: -105.185 Base-Backbone interact. energy: -2.080 local terms energy: -136.829026 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -284.700742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.700742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.700742 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -96.252 Base-Backbone interact. energy: 1.188 local terms energy: -134.230394 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -198.300132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.300132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.300132 (E_RNA) where: Base-Base interactions energy: -76.097 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.544 local terms energy: -121.658561 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 5.802 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -843.712173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.712173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.712173 (E_RNA) where: Base-Base interactions energy: -593.954 where: short stacking energy: -246.481 Base-Backbone interact. energy: -1.495 local terms energy: -248.263356 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -70.111 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -755.545468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.545468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.545468 (E_RNA) where: Base-Base interactions energy: -504.693 where: short stacking energy: -224.601 Base-Backbone interact. energy: -0.514 local terms energy: -250.337574 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -70.449 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -756.517072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.517072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.517072 (E_RNA) where: Base-Base interactions energy: -521.370 where: short stacking energy: -217.189 Base-Backbone interact. energy: -0.785 local terms energy: -234.362253 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -61.295 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -696.431138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.431138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.431138 (E_RNA) where: Base-Base interactions energy: -483.765 where: short stacking energy: -216.271 Base-Backbone interact. energy: 0.292 local terms energy: -212.958230 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -49.089 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -690.465694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.465694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.465694 (E_RNA) where: Base-Base interactions energy: -488.095 where: short stacking energy: -196.223 Base-Backbone interact. energy: -2.725 local terms energy: -199.645186 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -59.668 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -527.169655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.169655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.169655 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -149.556 Base-Backbone interact. energy: -1.890 local terms energy: -187.849892 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -531.277337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.277337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.277337 (E_RNA) where: Base-Base interactions energy: -338.319 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.919 local terms energy: -192.039197 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -40.848 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -361.823815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.823815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.823815 (E_RNA) where: Base-Base interactions energy: -223.873 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.819 local terms energy: -137.131205 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -7.363 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -279.659321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.659321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659321 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -82.310 Base-Backbone interact. energy: -0.612 local terms energy: -151.667167 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -8.226 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -198.702270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.702270 (E_RNA) where: Base-Base interactions energy: -63.476 where: short stacking energy: -62.387 Base-Backbone interact. energy: -0.410 local terms energy: -134.816146 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -19.466 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -856.568012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.568012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.568012 (E_RNA) where: Base-Base interactions energy: -605.529 where: short stacking energy: -254.583 Base-Backbone interact. energy: -0.525 local terms energy: -250.513833 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -758.790906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.790906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.790906 (E_RNA) where: Base-Base interactions energy: -511.413 where: short stacking energy: -231.010 Base-Backbone interact. energy: 0.156 local terms energy: -247.534190 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -736.761553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.761553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.761553 (E_RNA) where: Base-Base interactions energy: -522.287 where: short stacking energy: -214.866 Base-Backbone interact. energy: 1.304 local terms energy: -215.779128 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -708.884457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.884457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.884457 (E_RNA) where: Base-Base interactions energy: -488.603 where: short stacking energy: -200.177 Base-Backbone interact. energy: 1.198 local terms energy: -221.479580 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -705.115088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.115088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.115088 (E_RNA) where: Base-Base interactions energy: -484.992 where: short stacking energy: -218.340 Base-Backbone interact. energy: 0.273 local terms energy: -220.395933 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -62.152 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -542.740715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740715 (E_RNA) where: Base-Base interactions energy: -339.249 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.675 local terms energy: -202.816391 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -42.964 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: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -574.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269322 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -181.731 Base-Backbone interact. energy: -0.319 local terms energy: -188.213018 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -430.667409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.667409 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -116.675 Base-Backbone interact. energy: -2.677 local terms energy: -179.810115 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -17.946 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -296.555997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.555997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.555997 (E_RNA) where: Base-Base interactions energy: -137.684 where: short stacking energy: -63.345 Base-Backbone interact. energy: -1.339 local terms energy: -157.533119 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -207.750572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.750572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.750572 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -50.759 Base-Backbone interact. energy: -0.130 local terms energy: -140.024602 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -2.194 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: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -851.441739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.441739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.441739 (E_RNA) where: Base-Base interactions energy: -600.166 where: short stacking energy: -247.372 Base-Backbone interact. energy: -0.993 local terms energy: -250.283431 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -75.449 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: 96 Temperature: 0.950000 Total energy: -773.377318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.377318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.377318 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -250.730 Base-Backbone interact. energy: -0.112 local terms energy: -247.935371 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -74.730 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -741.270395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.270395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.270395 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.112 local terms energy: -240.825726 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -59.613 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -730.922004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.922004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.922004 (E_RNA) where: Base-Base interactions energy: -506.545 where: short stacking energy: -224.652 Base-Backbone interact. energy: -0.494 local terms energy: -223.883515 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -65.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -704.072213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.072213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.072213 (E_RNA) where: Base-Base interactions energy: -484.841 where: short stacking energy: -209.842 Base-Backbone interact. energy: 1.578 local terms energy: -220.809674 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -56.632 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: 96 Temperature: 1.150000 Total energy: -515.725380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.725380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.725380 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -135.699 Base-Backbone interact. energy: 4.755 local terms energy: -200.488952 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -627.679709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.679709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.679709 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -179.123 Base-Backbone interact. energy: 0.514 local terms energy: -213.800320 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -396.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.386808 (E_RNA) where: Base-Base interactions energy: -240.707 where: short stacking energy: -108.146 Base-Backbone interact. energy: 0.036 local terms energy: -155.716725 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -18.040 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -293.992282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992282 (E_RNA) where: Base-Base interactions energy: -147.140 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.517 local terms energy: -146.335903 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -17.289 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -213.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.597282 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -56.322 Base-Backbone interact. energy: -1.519 local terms energy: -151.984581 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -848.259454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.259454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.259454 (E_RNA) where: Base-Base interactions energy: -589.580 where: short stacking energy: -253.279 Base-Backbone interact. energy: 1.368 local terms energy: -260.047827 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -79.020 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -736.589353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.589353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.589353 (E_RNA) where: Base-Base interactions energy: -500.682 where: short stacking energy: -221.550 Base-Backbone interact. energy: -1.276 local terms energy: -234.631255 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -59.638 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -755.982585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.982585 (E_RNA) where: Base-Base interactions energy: -507.672 where: short stacking energy: -222.931 Base-Backbone interact. energy: -1.051 local terms energy: -247.259114 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -737.914587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.914587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.914587 (E_RNA) where: Base-Base interactions energy: -498.257 where: short stacking energy: -226.770 Base-Backbone interact. energy: -1.262 local terms energy: -238.396214 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -702.400016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.400016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.400016 (E_RNA) where: Base-Base interactions energy: -474.886 where: short stacking energy: -199.415 Base-Backbone interact. energy: -0.418 local terms energy: -227.095829 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -56.919 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -594.949772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949772 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -155.883 Base-Backbone interact. energy: -1.853 local terms energy: -201.529412 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -42.875 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -553.126363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126363 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -177.034 Base-Backbone interact. energy: 0.805 local terms energy: -187.057006 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -425.499685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.499685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.499685 (E_RNA) where: Base-Base interactions energy: -263.767 where: short stacking energy: -124.803 Base-Backbone interact. energy: 0.830 local terms energy: -162.562569 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -21.351 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -222.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.455923 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -79.089 Base-Backbone interact. energy: 0.035 local terms energy: -133.933535 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: 0.103 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: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -213.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980423 (E_RNA) where: Base-Base interactions energy: -91.942 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.789 local terms energy: -121.249107 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: 3.699 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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -843.511351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.511351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.511351 (E_RNA) where: Base-Base interactions energy: -587.974 where: short stacking energy: -256.676 Base-Backbone interact. energy: -0.613 local terms energy: -254.924455 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -74.737 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -771.062526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.062526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.062526 (E_RNA) where: Base-Base interactions energy: -528.826 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.734 local terms energy: -241.502513 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -61.171 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -748.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.232247 (E_RNA) where: Base-Base interactions energy: -501.806 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.250 local terms energy: -246.176167 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -67.269 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -711.168851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.168851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.168851 (E_RNA) where: Base-Base interactions energy: -497.966 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.245 local terms energy: -212.958028 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -684.372736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.372736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.372736 (E_RNA) where: Base-Base interactions energy: -464.055 where: short stacking energy: -192.650 Base-Backbone interact. energy: -0.613 local terms energy: -219.704402 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -555.077603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077603 (E_RNA) where: Base-Base interactions energy: -361.281 where: short stacking energy: -165.681 Base-Backbone interact. energy: 0.383 local terms energy: -194.179485 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -37.928 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -538.517175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.517175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.517175 (E_RNA) where: Base-Base interactions energy: -350.613 where: short stacking energy: -161.022 Base-Backbone interact. energy: -1.639 local terms energy: -186.265498 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -37.940 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -403.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763684 (E_RNA) where: Base-Base interactions energy: -231.480 where: short stacking energy: -122.842 Base-Backbone interact. energy: -2.272 local terms energy: -170.012282 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -16.741 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -225.244076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.244076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.244076 (E_RNA) where: Base-Base interactions energy: -93.536 where: short stacking energy: -90.523 Base-Backbone interact. energy: 1.431 local terms energy: -133.139231 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -210.599443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.599443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.599443 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -80.546 Base-Backbone interact. energy: -1.275 local terms energy: -123.338605 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -861.680437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.680437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.680437 (E_RNA) where: Base-Base interactions energy: -600.952 where: short stacking energy: -253.225 Base-Backbone interact. energy: -0.548 local terms energy: -260.180064 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -77.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -779.474774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.474774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.474774 (E_RNA) where: Base-Base interactions energy: -524.915 where: short stacking energy: -245.439 Base-Backbone interact. energy: -0.500 local terms energy: -254.059432 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -716.526583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.526583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.526583 (E_RNA) where: Base-Base interactions energy: -492.538 where: short stacking energy: -209.575 Base-Backbone interact. energy: -2.606 local terms energy: -221.382208 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -721.159952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.159952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.159952 (E_RNA) where: Base-Base interactions energy: -514.754 where: short stacking energy: -218.170 Base-Backbone interact. energy: -0.738 local terms energy: -205.668271 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -717.954307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.954307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.954307 (E_RNA) where: Base-Base interactions energy: -482.820 where: short stacking energy: -205.412 Base-Backbone interact. energy: -0.689 local terms energy: -234.445959 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -550.285475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285475 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -149.320 Base-Backbone interact. energy: 2.048 local terms energy: -194.121438 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -578.215805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215805 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.523 local terms energy: -192.409849 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -388.104566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.104566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.104566 (E_RNA) where: Base-Base interactions energy: -211.810 where: short stacking energy: -120.133 Base-Backbone interact. energy: -1.424 local terms energy: -174.871021 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -19.401 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -221.038144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.038144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.038144 (E_RNA) where: Base-Base interactions energy: -86.160 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.637 local terms energy: -134.241485 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -218.295529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295529 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -74.311 Base-Backbone interact. energy: -1.029 local terms energy: -141.182037 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -3.227 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -868.923991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.923991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.923991 (E_RNA) where: Base-Base interactions energy: -611.272 where: short stacking energy: -262.598 Base-Backbone interact. energy: -1.174 local terms energy: -256.477982 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -77.201 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -789.595510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.595510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.595510 (E_RNA) where: Base-Base interactions energy: -543.459 where: short stacking energy: -247.030 Base-Backbone interact. energy: -0.780 local terms energy: -245.356418 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -70.251 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: 100 Temperature: 1.000000 Total energy: -736.057678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.057678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.057678 (E_RNA) where: Base-Base interactions energy: -502.639 where: short stacking energy: -221.087 Base-Backbone interact. energy: 4.220 local terms energy: -237.637822 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -705.256617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.256617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.256617 (E_RNA) where: Base-Base interactions energy: -496.554 where: short stacking energy: -196.914 Base-Backbone interact. energy: -0.240 local terms energy: -208.463447 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -728.021110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.021110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.021110 (E_RNA) where: Base-Base interactions energy: -497.156 where: short stacking energy: -218.917 Base-Backbone interact. energy: -0.917 local terms energy: -229.948220 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -58.211 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -552.272900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272900 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.996 local terms energy: -202.581413 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -605.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.746036 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.224 local terms energy: -198.853773 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.064 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -378.290587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.290587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.290587 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -111.672 Base-Backbone interact. energy: -1.475 local terms energy: -155.072483 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -20.007 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -224.852493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.852493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.852493 (E_RNA) where: Base-Base interactions energy: -89.990 where: short stacking energy: -50.883 Base-Backbone interact. energy: -3.686 local terms energy: -131.176090 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -211.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613930 (E_RNA) where: Base-Base interactions energy: -79.758 where: short stacking energy: -62.491 Base-Backbone interact. energy: 0.340 local terms energy: -132.195400 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: 6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -856.635575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.635575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.635575 (E_RNA) where: Base-Base interactions energy: -605.893 where: short stacking energy: -253.946 Base-Backbone interact. energy: 1.064 local terms energy: -251.806341 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -73.141 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -801.769907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.769907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.769907 (E_RNA) where: Base-Base interactions energy: -532.960 where: short stacking energy: -248.012 Base-Backbone interact. energy: -0.451 local terms energy: -268.358179 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -748.806965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.806965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.806965 (E_RNA) where: Base-Base interactions energy: -509.123 where: short stacking energy: -231.298 Base-Backbone interact. energy: -0.081 local terms energy: -239.602947 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -59.447 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -752.855225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.855225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.855225 (E_RNA) where: Base-Base interactions energy: -516.760 where: short stacking energy: -210.719 Base-Backbone interact. energy: 0.022 local terms energy: -236.117092 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -65.757 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -688.352614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.352614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.352614 (E_RNA) where: Base-Base interactions energy: -474.783 where: short stacking energy: -185.056 Base-Backbone interact. energy: -0.807 local terms energy: -212.762413 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -639.803928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.803928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.803928 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -193.383 Base-Backbone interact. energy: 1.094 local terms energy: -204.427771 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -51.284 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -526.317535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.317535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.317535 (E_RNA) where: Base-Base interactions energy: -337.710 where: short stacking energy: -156.106 Base-Backbone interact. energy: -1.207 local terms energy: -187.400812 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -46.583 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -380.890703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.890703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.890703 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.741 local terms energy: -144.849386 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -15.463 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -278.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.481530 (E_RNA) where: Base-Base interactions energy: -137.762 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.615 local terms energy: -140.104208 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -212.299505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299505 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.613 local terms energy: -138.112873 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -11.710 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -857.269394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.269394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.269394 (E_RNA) where: Base-Base interactions energy: -589.244 where: short stacking energy: -243.411 Base-Backbone interact. energy: -1.354 local terms energy: -266.671823 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -74.350 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: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -769.279103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.279103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.279103 (E_RNA) where: Base-Base interactions energy: -515.578 where: short stacking energy: -240.059 Base-Backbone interact. energy: -0.633 local terms energy: -253.068294 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -74.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -768.260811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.260811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.260811 (E_RNA) where: Base-Base interactions energy: -545.818 where: short stacking energy: -225.512 Base-Backbone interact. energy: 0.652 local terms energy: -223.093951 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -716.174528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.174528 (E_RNA) where: Base-Base interactions energy: -498.968 where: short stacking energy: -213.352 Base-Backbone interact. energy: -1.285 local terms energy: -215.921492 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -51.553 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -631.350947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.350947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.350947 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -170.133 Base-Backbone interact. energy: -1.458 local terms energy: -207.895991 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -46.440 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -675.159071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.159071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.159071 (E_RNA) where: Base-Base interactions energy: -468.536 where: short stacking energy: -206.110 Base-Backbone interact. energy: -3.187 local terms energy: -203.436043 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -55.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -537.689580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689580 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -152.773 Base-Backbone interact. energy: 0.777 local terms energy: -208.389606 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -47.103 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -383.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.378373 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.890 local terms energy: -169.654665 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -345.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858213 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.601 local terms energy: -162.633524 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -12.201 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -202.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.149158 (E_RNA) where: Base-Base interactions energy: -73.906 where: short stacking energy: -62.087 Base-Backbone interact. energy: -1.268 local terms energy: -126.975698 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -863.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.973635 (E_RNA) where: Base-Base interactions energy: -597.483 where: short stacking energy: -257.239 Base-Backbone interact. energy: -1.929 local terms energy: -264.561256 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -77.294 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: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -764.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625763 (E_RNA) where: Base-Base interactions energy: -532.800 where: short stacking energy: -222.219 Base-Backbone interact. energy: 1.417 local terms energy: -233.242169 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -57.739 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -770.817730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.817730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.817730 (E_RNA) where: Base-Base interactions energy: -521.819 where: short stacking energy: -251.425 Base-Backbone interact. energy: -0.288 local terms energy: -248.710960 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -692.062034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.062034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.062034 (E_RNA) where: Base-Base interactions energy: -478.238 where: short stacking energy: -202.632 Base-Backbone interact. energy: 4.561 local terms energy: -218.385406 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -650.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.232205 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -203.227 Base-Backbone interact. energy: -0.221 local terms energy: -190.232836 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -686.920736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.920736 (E_RNA) where: Base-Base interactions energy: -472.653 where: short stacking energy: -204.324 Base-Backbone interact. energy: -0.442 local terms energy: -213.825428 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -59.641 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -549.727614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727614 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -162.333 Base-Backbone interact. energy: 0.256 local terms energy: -179.791196 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -35.554 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -404.078574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.078574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.078574 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -120.714 Base-Backbone interact. energy: 2.082 local terms energy: -152.946690 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -365.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738658 (E_RNA) where: Base-Base interactions energy: -195.746 where: short stacking energy: -96.828 Base-Backbone interact. energy: -1.425 local terms energy: -168.567288 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -16.647 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -209.352837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352837 (E_RNA) where: Base-Base interactions energy: -66.044 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.409 local terms energy: -142.899663 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -7.310 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -874.690585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.690585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.690585 (E_RNA) where: Base-Base interactions energy: -606.254 where: short stacking energy: -262.140 Base-Backbone interact. energy: -1.024 local terms energy: -267.412336 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -738.538473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.538473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.538473 (E_RNA) where: Base-Base interactions energy: -511.042 where: short stacking energy: -211.442 Base-Backbone interact. energy: 1.593 local terms energy: -229.089969 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -52.953 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -697.457529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.457529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457529 (E_RNA) where: Base-Base interactions energy: -482.069 where: short stacking energy: -201.063 Base-Backbone interact. energy: -1.529 local terms energy: -213.859796 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -44.307 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -737.009057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.009057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.009057 (E_RNA) where: Base-Base interactions energy: -499.944 where: short stacking energy: -217.411 Base-Backbone interact. energy: -0.242 local terms energy: -236.823411 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -66.867 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -700.994058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.994058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.994058 (E_RNA) where: Base-Base interactions energy: -478.410 where: short stacking energy: -205.254 Base-Backbone interact. energy: -0.427 local terms energy: -222.156573 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -55.756 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -633.996561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.996561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.996561 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -187.188 Base-Backbone interact. energy: -1.209 local terms energy: -194.973800 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -576.956923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956923 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -176.474 Base-Backbone interact. energy: 6.482 local terms energy: -189.551367 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -401.693921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.693921 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -125.690 Base-Backbone interact. energy: -1.202 local terms energy: -162.423293 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -316.860422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860422 (E_RNA) where: Base-Base interactions energy: -173.677 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.169 local terms energy: -143.014973 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -16.803 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -208.817083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.817083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.817083 (E_RNA) where: Base-Base interactions energy: -89.752 where: short stacking energy: -66.168 Base-Backbone interact. energy: -0.777 local terms energy: -118.288410 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: 6.132 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -866.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.448466 (E_RNA) where: Base-Base interactions energy: -611.944 where: short stacking energy: -254.837 Base-Backbone interact. energy: 1.984 local terms energy: -256.488271 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -79.940 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -764.220558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.220558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.220558 (E_RNA) where: Base-Base interactions energy: -525.261 where: short stacking energy: -214.287 Base-Backbone interact. energy: -0.608 local terms energy: -238.351329 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -61.211 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: 105 Temperature: 1.000000 Total energy: -729.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.435654 (E_RNA) where: Base-Base interactions energy: -498.056 where: short stacking energy: -215.249 Base-Backbone interact. energy: -1.910 local terms energy: -229.469432 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -724.663871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.663871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.663871 (E_RNA) where: Base-Base interactions energy: -495.108 where: short stacking energy: -223.721 Base-Backbone interact. energy: -0.572 local terms energy: -228.984449 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -62.032 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: 105 Temperature: 1.100000 Total energy: -695.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.711467 (E_RNA) where: Base-Base interactions energy: -497.402 where: short stacking energy: -204.355 Base-Backbone interact. energy: -0.100 local terms energy: -198.209507 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -42.146 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -635.124256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.124256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.124256 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -183.853 Base-Backbone interact. energy: -0.700 local terms energy: -217.156901 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.189 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -583.386467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386467 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.805 local terms energy: -192.361711 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -395.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308383 (E_RNA) where: Base-Base interactions energy: -221.227 where: short stacking energy: -130.279 Base-Backbone interact. energy: -0.405 local terms energy: -173.675967 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -20.506 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -346.909589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.909589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.909589 (E_RNA) where: Base-Base interactions energy: -197.103 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.622 local terms energy: -149.184866 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -24.364 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -211.794733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.794733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794733 (E_RNA) where: Base-Base interactions energy: -82.183 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.511 local terms energy: -129.100516 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: 5.961 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: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -863.061004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.061004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.061004 (E_RNA) where: Base-Base interactions energy: -599.089 where: short stacking energy: -251.826 Base-Backbone interact. energy: -0.160 local terms energy: -263.811982 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -79.279 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -782.704286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.704286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.704286 (E_RNA) where: Base-Base interactions energy: -540.855 where: short stacking energy: -234.826 Base-Backbone interact. energy: 0.227 local terms energy: -242.075989 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -64.939 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -727.186520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.186520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.186520 (E_RNA) where: Base-Base interactions energy: -499.190 where: short stacking energy: -205.983 Base-Backbone interact. energy: -1.529 local terms energy: -226.467894 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -49.328 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -719.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.034214 (E_RNA) where: Base-Base interactions energy: -480.151 where: short stacking energy: -232.914 Base-Backbone interact. energy: -0.424 local terms energy: -238.459995 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -709.660299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.660299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.660299 (E_RNA) where: Base-Base interactions energy: -488.476 where: short stacking energy: -209.097 Base-Backbone interact. energy: -1.599 local terms energy: -219.585074 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -34.785 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -663.467620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.467620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.467620 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -183.113 Base-Backbone interact. energy: 0.532 local terms energy: -214.496323 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -589.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994821 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.691 local terms energy: -198.183461 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -43.829 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -440.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.592494 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.994 local terms energy: -175.653732 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -19.676 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -373.247864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247864 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.878 local terms energy: -168.322208 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -216.201644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.201644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.201644 (E_RNA) where: Base-Base interactions energy: -99.417 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.668 local terms energy: -116.117109 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: 6.726 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: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -853.851695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.851695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.851695 (E_RNA) where: Base-Base interactions energy: -597.571 where: short stacking energy: -256.993 Base-Backbone interact. energy: -0.665 local terms energy: -255.615139 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -75.508 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -790.929015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.929015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.929015 (E_RNA) where: Base-Base interactions energy: -534.226 where: short stacking energy: -230.130 Base-Backbone interact. energy: 0.090 local terms energy: -256.793648 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -69.610 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: 107 Temperature: 1.000000 Total energy: -709.352858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.352858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.352858 (E_RNA) where: Base-Base interactions energy: -486.982 where: short stacking energy: -204.061 Base-Backbone interact. energy: -1.524 local terms energy: -220.846892 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -50.223 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -731.248176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.248176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.248176 (E_RNA) where: Base-Base interactions energy: -511.692 where: short stacking energy: -241.977 Base-Backbone interact. energy: -0.214 local terms energy: -219.342198 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -693.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.195944 (E_RNA) where: Base-Base interactions energy: -460.481 where: short stacking energy: -218.172 Base-Backbone interact. energy: -0.421 local terms energy: -232.293330 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -46.414 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -68.486 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -663.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.147992 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -183.964 Base-Backbone interact. energy: -1.681 local terms energy: -238.587006 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -55.003 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -598.563220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563220 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.395 local terms energy: -205.574337 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -54.669 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -450.676436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.676436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.676436 (E_RNA) where: Base-Base interactions energy: -272.500 where: short stacking energy: -141.107 Base-Backbone interact. energy: -1.079 local terms energy: -177.097280 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -27.891 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -368.206746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.206746 (E_RNA) where: Base-Base interactions energy: -209.137 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.428 local terms energy: -158.640978 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -210.175543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.175543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.175543 (E_RNA) where: Base-Base interactions energy: -82.509 where: short stacking energy: -70.812 Base-Backbone interact. energy: -1.584 local terms energy: -126.082980 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -796.495775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.495775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.495775 (E_RNA) where: Base-Base interactions energy: -531.327 where: short stacking energy: -228.794 Base-Backbone interact. energy: -0.016 local terms energy: -265.153378 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -845.853187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.853187 (E_RNA) where: Base-Base interactions energy: -596.746 where: short stacking energy: -255.646 Base-Backbone interact. energy: 0.545 local terms energy: -249.652157 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -72.171 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -758.857277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.857277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.857277 (E_RNA) where: Base-Base interactions energy: -525.049 where: short stacking energy: -245.676 Base-Backbone interact. energy: -0.832 local terms energy: -232.976925 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -698.843340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.843340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.843340 (E_RNA) where: Base-Base interactions energy: -489.188 where: short stacking energy: -205.547 Base-Backbone interact. energy: -1.160 local terms energy: -208.495729 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -686.325078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.325078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.325078 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -201.880 Base-Backbone interact. energy: 0.624 local terms energy: -241.057455 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -64.222 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -654.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821700 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -195.588 Base-Backbone interact. energy: -0.513 local terms energy: -237.411525 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -575.751931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751931 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -160.530 Base-Backbone interact. energy: -1.258 local terms energy: -196.490633 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -41.110 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -458.639163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.639163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.639163 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -120.213 Base-Backbone interact. energy: -1.032 local terms energy: -164.728628 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -396.320976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.320976 (E_RNA) where: Base-Base interactions energy: -231.249 where: short stacking energy: -109.901 Base-Backbone interact. energy: -1.202 local terms energy: -163.869951 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -210.129800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.129800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.129800 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -80.117 Base-Backbone interact. energy: 1.619 local terms energy: -122.067250 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: 3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -807.834696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.834696 (E_RNA) where: Base-Base interactions energy: -555.715 where: short stacking energy: -244.677 Base-Backbone interact. energy: -1.543 local terms energy: -250.577192 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -70.867 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -844.879092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.879092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.879092 (E_RNA) where: Base-Base interactions energy: -580.739 where: short stacking energy: -240.334 Base-Backbone interact. energy: -0.325 local terms energy: -263.815062 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -74.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -753.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.339203 (E_RNA) where: Base-Base interactions energy: -521.017 where: short stacking energy: -219.820 Base-Backbone interact. energy: -1.373 local terms energy: -230.949152 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -722.105334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.105334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.105334 (E_RNA) where: Base-Base interactions energy: -501.113 where: short stacking energy: -204.695 Base-Backbone interact. energy: -0.813 local terms energy: -220.179416 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -693.268409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.268409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.268409 (E_RNA) where: Base-Base interactions energy: -465.936 where: short stacking energy: -202.393 Base-Backbone interact. energy: -1.398 local terms energy: -225.934656 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -639.073880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.073880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.073880 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -182.735 Base-Backbone interact. energy: -0.417 local terms energy: -220.758233 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -600.675523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.675523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675523 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.207 local terms energy: -200.512125 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -25.776 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -459.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.479659 (E_RNA) where: Base-Base interactions energy: -292.943 where: short stacking energy: -110.830 Base-Backbone interact. energy: -1.748 local terms energy: -164.788545 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -393.499060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.499060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.499060 (E_RNA) where: Base-Base interactions energy: -214.300 where: short stacking energy: -128.274 Base-Backbone interact. energy: 0.828 local terms energy: -180.027111 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -33.669 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -196.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.287425 (E_RNA) where: Base-Base interactions energy: -62.124 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.205 local terms energy: -133.959125 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: 4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -877.821259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.821259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.821259 (E_RNA) where: Base-Base interactions energy: -625.476 where: short stacking energy: -272.702 Base-Backbone interact. energy: -1.181 local terms energy: -251.164273 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -78.163 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -797.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.694545 (E_RNA) where: Base-Base interactions energy: -560.317 where: short stacking energy: -223.754 Base-Backbone interact. energy: -0.585 local terms energy: -236.792428 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -743.673440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.673440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.673440 (E_RNA) where: Base-Base interactions energy: -515.911 where: short stacking energy: -234.217 Base-Backbone interact. energy: -0.873 local terms energy: -226.888783 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -712.670867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.670867 (E_RNA) where: Base-Base interactions energy: -502.653 where: short stacking energy: -192.352 Base-Backbone interact. energy: -0.886 local terms energy: -209.131667 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.555 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -686.337906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.337906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.337906 (E_RNA) where: Base-Base interactions energy: -455.630 where: short stacking energy: -213.973 Base-Backbone interact. energy: -1.299 local terms energy: -229.409732 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -633.896418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.896418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896418 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -179.653 Base-Backbone interact. energy: -0.527 local terms energy: -221.375941 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -582.809851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.809851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.809851 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.522 local terms energy: -189.973395 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -40.541 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -480.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900649 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -155.637 Base-Backbone interact. energy: -1.402 local terms energy: -147.229692 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -380.759253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.759253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.759253 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -115.344 Base-Backbone interact. energy: 0.485 local terms energy: -156.651826 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -23.633 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: 110 Temperature: 1.350000 Total energy: -206.469418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469418 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.406 local terms energy: -138.803036 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -11.428 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -879.818517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.818517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.818517 (E_RNA) where: Base-Base interactions energy: -619.016 where: short stacking energy: -257.884 Base-Backbone interact. energy: -1.276 local terms energy: -259.526508 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -75.906 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -805.406982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.406982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.406982 (E_RNA) where: Base-Base interactions energy: -559.665 where: short stacking energy: -254.166 Base-Backbone interact. energy: 0.618 local terms energy: -246.359869 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -741.405008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.405008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.405008 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -225.397 Base-Backbone interact. energy: -0.535 local terms energy: -232.555544 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -685.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.148247 (E_RNA) where: Base-Base interactions energy: -473.312 where: short stacking energy: -198.861 Base-Backbone interact. energy: -0.640 local terms energy: -211.196289 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -21.877 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -693.464214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.464214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.464214 (E_RNA) where: Base-Base interactions energy: -469.776 where: short stacking energy: -202.805 Base-Backbone interact. energy: -0.216 local terms energy: -223.471603 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -33.081 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -619.459525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.459525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.459525 (E_RNA) where: Base-Base interactions energy: -409.766 where: short stacking energy: -173.635 Base-Backbone interact. energy: -1.105 local terms energy: -208.588247 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -53.144 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -580.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801512 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.972 local terms energy: -179.078412 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -49.166 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -482.927261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.927261 (E_RNA) where: Base-Base interactions energy: -292.053 where: short stacking energy: -141.641 Base-Backbone interact. energy: -1.121 local terms energy: -189.753054 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -382.639011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.639011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.639011 (E_RNA) where: Base-Base interactions energy: -219.437 where: short stacking energy: -132.777 Base-Backbone interact. energy: 0.044 local terms energy: -163.245446 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -26.970 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -223.168425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.168425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.168425 (E_RNA) where: Base-Base interactions energy: -93.861 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.483 local terms energy: -128.824169 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -3.025 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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -874.233794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.233794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.233794 (E_RNA) where: Base-Base interactions energy: -614.431 where: short stacking energy: -263.848 Base-Backbone interact. energy: -1.218 local terms energy: -258.584640 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -802.716510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.716510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.716510 (E_RNA) where: Base-Base interactions energy: -554.018 where: short stacking energy: -227.135 Base-Backbone interact. energy: 1.588 local terms energy: -250.287128 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -69.885 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -738.454641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.454641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.454641 (E_RNA) where: Base-Base interactions energy: -509.271 where: short stacking energy: -226.823 Base-Backbone interact. energy: -1.236 local terms energy: -227.947205 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -59.414 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -699.097590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.097590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.097590 (E_RNA) where: Base-Base interactions energy: -484.691 where: short stacking energy: -203.080 Base-Backbone interact. energy: -0.838 local terms energy: -213.568685 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -695.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.085134 (E_RNA) where: Base-Base interactions energy: -474.520 where: short stacking energy: -208.674 Base-Backbone interact. energy: -0.056 local terms energy: -220.509331 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -64.190 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -623.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.450258 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -181.279 Base-Backbone interact. energy: -1.195 local terms energy: -204.206965 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -48.858 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: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -611.091591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091591 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -173.987 Base-Backbone interact. energy: 0.520 local terms energy: -201.101667 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -40.754 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -447.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493758 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.226 local terms energy: -186.844031 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -21.940 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -351.440126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.440126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.440126 (E_RNA) where: Base-Base interactions energy: -195.198 where: short stacking energy: -102.760 Base-Backbone interact. energy: -1.212 local terms energy: -155.030554 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -16.396 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -259.958270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.958270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.958270 (E_RNA) where: Base-Base interactions energy: -114.753 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.309 local terms energy: -144.896519 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -886.215259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.215259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.215259 (E_RNA) where: Base-Base interactions energy: -618.080 where: short stacking energy: -268.839 Base-Backbone interact. energy: -0.210 local terms energy: -267.925005 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -808.765925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.765925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.765925 (E_RNA) where: Base-Base interactions energy: -571.653 where: short stacking energy: -250.650 Base-Backbone interact. energy: -0.699 local terms energy: -236.413698 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -756.020357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.020357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.020357 (E_RNA) where: Base-Base interactions energy: -510.137 where: short stacking energy: -227.642 Base-Backbone interact. energy: -0.712 local terms energy: -245.171801 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -36.812 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -708.598922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.598922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.598922 (E_RNA) where: Base-Base interactions energy: -496.032 where: short stacking energy: -214.543 Base-Backbone interact. energy: -1.914 local terms energy: -210.653092 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -33.059 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -664.946932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.946932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.946932 (E_RNA) where: Base-Base interactions energy: -444.833 where: short stacking energy: -191.704 Base-Backbone interact. energy: -0.118 local terms energy: -219.995740 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -52.719 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: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -610.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336934 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.381 local terms energy: -220.517869 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -594.866044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866044 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -178.012 Base-Backbone interact. energy: 0.500 local terms energy: -206.241425 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -40.271 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -428.794150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.794150 (E_RNA) where: Base-Base interactions energy: -272.468 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.074 local terms energy: -156.252309 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -353.481906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.481906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.481906 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -105.544 Base-Backbone interact. energy: 2.710 local terms energy: -157.167861 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -19.599 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -210.888522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.888522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.888522 (E_RNA) where: Base-Base interactions energy: -73.819 where: short stacking energy: -54.051 Base-Backbone interact. energy: -0.552 local terms energy: -136.517876 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: 2.035 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -884.079886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.079886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.079886 (E_RNA) where: Base-Base interactions energy: -626.719 where: short stacking energy: -275.744 Base-Backbone interact. energy: -1.755 local terms energy: -255.605502 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -77.374 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -801.190070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.190070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.190070 (E_RNA) where: Base-Base interactions energy: -554.623 where: short stacking energy: -235.205 Base-Backbone interact. energy: -0.912 local terms energy: -245.655137 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -760.502543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.502543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.502543 (E_RNA) where: Base-Base interactions energy: -513.528 where: short stacking energy: -228.140 Base-Backbone interact. energy: -1.925 local terms energy: -245.048743 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -69.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -711.632190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632190 (E_RNA) where: Base-Base interactions energy: -491.449 where: short stacking energy: -210.641 Base-Backbone interact. energy: 1.932 local terms energy: -222.115171 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -49.844 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -681.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.249450 (E_RNA) where: Base-Base interactions energy: -453.345 where: short stacking energy: -202.092 Base-Backbone interact. energy: -0.381 local terms energy: -227.523432 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -599.758121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758121 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -162.699 Base-Backbone interact. energy: 0.948 local terms energy: -196.876691 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -592.762572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762572 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.234 local terms energy: -204.139305 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -399.054061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.054061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054061 (E_RNA) where: Base-Base interactions energy: -229.517 where: short stacking energy: -114.830 Base-Backbone interact. energy: 0.104 local terms energy: -169.641218 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -398.077180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.077180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.077180 (E_RNA) where: Base-Base interactions energy: -220.296 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.999 local terms energy: -176.782241 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -27.214 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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -222.730877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.730877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.730877 (E_RNA) where: Base-Base interactions energy: -87.405 where: short stacking energy: -69.488 Base-Backbone interact. energy: -1.470 local terms energy: -133.855685 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -27.571 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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -875.045735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.045735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.045735 (E_RNA) where: Base-Base interactions energy: -611.343 where: short stacking energy: -249.804 Base-Backbone interact. energy: -2.119 local terms energy: -261.584200 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -74.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -783.790862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.790862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.790862 (E_RNA) where: Base-Base interactions energy: -538.491 where: short stacking energy: -233.769 Base-Backbone interact. energy: -0.561 local terms energy: -244.738762 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -726.607411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.607411 (E_RNA) where: Base-Base interactions energy: -489.280 where: short stacking energy: -218.535 Base-Backbone interact. energy: 0.917 local terms energy: -238.244440 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -55.397 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -62.582 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -712.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.537821 (E_RNA) where: Base-Base interactions energy: -472.761 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.414 local terms energy: -239.363013 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -629.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.685511 (E_RNA) where: Base-Base interactions energy: -444.016 where: short stacking energy: -184.223 Base-Backbone interact. energy: -0.405 local terms energy: -185.264328 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -611.091627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091627 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.933 local terms energy: -216.435360 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -602.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167731 (E_RNA) where: Base-Base interactions energy: -399.291 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.361 local terms energy: -202.515713 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -372.489656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.489656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.489656 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -126.272 Base-Backbone interact. energy: -0.333 local terms energy: -162.849550 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -400.263593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.263593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263593 (E_RNA) where: Base-Base interactions energy: -244.092 where: short stacking energy: -104.318 Base-Backbone interact. energy: 4.740 local terms energy: -160.911681 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -198.932466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.932466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.932466 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -66.641 Base-Backbone interact. energy: 1.026 local terms energy: -121.724826 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -0.773 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: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -881.694238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.694238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.694238 (E_RNA) where: Base-Base interactions energy: -614.985 where: short stacking energy: -257.513 Base-Backbone interact. energy: 2.349 local terms energy: -269.058371 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -78.457 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -799.378104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.378104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.378104 (E_RNA) where: Base-Base interactions energy: -558.177 where: short stacking energy: -246.728 Base-Backbone interact. energy: -0.189 local terms energy: -241.012152 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -66.407 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -715.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.980152 (E_RNA) where: Base-Base interactions energy: -490.396 where: short stacking energy: -227.357 Base-Backbone interact. energy: 1.705 local terms energy: -227.288970 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -30.026 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -718.667543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.667543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.667543 (E_RNA) where: Base-Base interactions energy: -479.475 where: short stacking energy: -200.169 Base-Backbone interact. energy: -0.152 local terms energy: -239.040114 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -629.145065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.145065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.145065 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -184.363 Base-Backbone interact. energy: -1.636 local terms energy: -203.928478 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -620.867678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.867678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867678 (E_RNA) where: Base-Base interactions energy: -400.257 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.764 local terms energy: -219.846324 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -606.075098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.075098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075098 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -188.864 Base-Backbone interact. energy: -0.682 local terms energy: -210.174936 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -57.849 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -390.957730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.957730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.957730 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.330 local terms energy: -179.403742 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -385.699082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.699082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.699082 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.898 local terms energy: -167.894445 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -213.677382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.677382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.677382 (E_RNA) where: Base-Base interactions energy: -74.423 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.481 local terms energy: -138.773627 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -5.616 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: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -880.776073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.776073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.776073 (E_RNA) where: Base-Base interactions energy: -605.034 where: short stacking energy: -252.158 Base-Backbone interact. energy: -1.453 local terms energy: -274.289145 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -41.018 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -793.570409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.570409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.570409 (E_RNA) where: Base-Base interactions energy: -549.319 where: short stacking energy: -249.262 Base-Backbone interact. energy: -0.390 local terms energy: -243.860594 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -71.065 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -736.805242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.805242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.805242 (E_RNA) where: Base-Base interactions energy: -509.174 where: short stacking energy: -235.598 Base-Backbone interact. energy: -0.931 local terms energy: -226.700397 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -71.777 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -709.870640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.870640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.870640 (E_RNA) where: Base-Base interactions energy: -483.464 where: short stacking energy: -205.573 Base-Backbone interact. energy: -0.598 local terms energy: -225.808658 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -39.693 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -647.711680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.711680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.711680 (E_RNA) where: Base-Base interactions energy: -450.433 where: short stacking energy: -193.290 Base-Backbone interact. energy: 0.579 local terms energy: -197.857662 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -643.600515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.600515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.600515 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -206.025 Base-Backbone interact. energy: -0.165 local terms energy: -215.779734 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -578.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223679 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -181.794 Base-Backbone interact. energy: -1.320 local terms energy: -197.868301 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.501 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -360.020127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.020127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.020127 (E_RNA) where: Base-Base interactions energy: -202.359 where: short stacking energy: -116.232 Base-Backbone interact. energy: 1.221 local terms energy: -158.882161 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -15.308 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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -268.100893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100893 (E_RNA) where: Base-Base interactions energy: -137.720 where: short stacking energy: -67.561 Base-Backbone interact. energy: -0.180 local terms energy: -130.200945 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: 3.248 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -235.964239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.964239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.964239 (E_RNA) where: Base-Base interactions energy: -104.280 where: short stacking energy: -71.788 Base-Backbone interact. energy: -0.929 local terms energy: -130.755468 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -5.345 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -880.334524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.334524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.334524 (E_RNA) where: Base-Base interactions energy: -622.377 where: short stacking energy: -264.802 Base-Backbone interact. energy: -0.708 local terms energy: -257.249707 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -81.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -798.825272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.825272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.825272 (E_RNA) where: Base-Base interactions energy: -548.954 where: short stacking energy: -241.068 Base-Backbone interact. energy: -0.979 local terms energy: -248.892154 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -737.818261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.818261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.818261 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -202.655 Base-Backbone interact. energy: -2.681 local terms energy: -237.249374 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -60.890 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: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -691.787588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.787588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.787588 (E_RNA) where: Base-Base interactions energy: -464.835 where: short stacking energy: -201.996 Base-Backbone interact. energy: -1.081 local terms energy: -225.870870 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -59.553 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -654.264210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.264210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.264210 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -203.126 Base-Backbone interact. energy: -0.391 local terms energy: -226.868603 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -61.505 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -639.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.164191 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.464 local terms energy: -204.568237 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -576.284433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284433 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.201 local terms energy: -197.018049 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -46.079 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: 118 Temperature: 1.250000 Total energy: -344.344470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.344470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.344470 (E_RNA) where: Base-Base interactions energy: -192.023 where: short stacking energy: -98.734 Base-Backbone interact. energy: 0.798 local terms energy: -153.120090 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -15.376 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -280.530695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.530695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.530695 (E_RNA) where: Base-Base interactions energy: -144.520 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.310 local terms energy: -135.700574 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -1.634 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -220.374204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.374204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.374204 (E_RNA) where: Base-Base interactions energy: -81.898 where: short stacking energy: -65.635 Base-Backbone interact. energy: 0.630 local terms energy: -139.105250 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: 7.658 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -877.762659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.762659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.762659 (E_RNA) where: Base-Base interactions energy: -613.993 where: short stacking energy: -254.574 Base-Backbone interact. energy: -1.588 local terms energy: -262.181860 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -78.422 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: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -795.937476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.937476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.937476 (E_RNA) where: Base-Base interactions energy: -545.186 where: short stacking energy: -234.349 Base-Backbone interact. energy: -1.642 local terms energy: -249.110119 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -70.502 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -753.928427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.928427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.928427 (E_RNA) where: Base-Base interactions energy: -529.456 where: short stacking energy: -223.816 Base-Backbone interact. energy: -2.190 local terms energy: -222.282495 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -55.672 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -695.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.195276 (E_RNA) where: Base-Base interactions energy: -472.211 where: short stacking energy: -219.327 Base-Backbone interact. energy: -0.273 local terms energy: -222.710671 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -59.004 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -654.070280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.070280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.070280 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -208.729 Base-Backbone interact. energy: -0.549 local terms energy: -229.003932 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -654.097795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.097795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.097795 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -189.857 Base-Backbone interact. energy: -1.030 local terms energy: -220.530512 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -53.627 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -568.891150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891150 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -173.411 Base-Backbone interact. energy: 2.913 local terms energy: -190.546150 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -324.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483662 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -114.473 Base-Backbone interact. energy: 1.895 local terms energy: -136.404341 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -342.464779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.464779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464779 (E_RNA) where: Base-Base interactions energy: -177.139 where: short stacking energy: -96.126 Base-Backbone interact. energy: 2.155 local terms energy: -167.480864 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -207.261911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.261911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.261911 (E_RNA) where: Base-Base interactions energy: -77.125 where: short stacking energy: -72.103 Base-Backbone interact. energy: 0.440 local terms energy: -130.577288 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -16.300 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -874.027232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.027232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.027232 (E_RNA) where: Base-Base interactions energy: -608.799 where: short stacking energy: -253.648 Base-Backbone interact. energy: -0.299 local terms energy: -264.929049 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -76.344 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -814.301978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.301978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.301978 (E_RNA) where: Base-Base interactions energy: -575.564 where: short stacking energy: -241.826 Base-Backbone interact. energy: -0.000 local terms energy: -238.737536 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -66.290 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -742.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.278806 (E_RNA) where: Base-Base interactions energy: -511.797 where: short stacking energy: -227.866 Base-Backbone interact. energy: 2.551 local terms energy: -233.032689 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -58.499 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -725.411832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.411832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.411832 (E_RNA) where: Base-Base interactions energy: -484.141 where: short stacking energy: -223.973 Base-Backbone interact. energy: -0.829 local terms energy: -240.442249 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -32.178 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -631.930156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.930156 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.945 local terms energy: -212.844044 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -58.817 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -657.197880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.197880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.197880 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -189.544 Base-Backbone interact. energy: -1.992 local terms energy: -206.744463 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -541.542811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.542811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542811 (E_RNA) where: Base-Base interactions energy: -336.478 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.283 local terms energy: -204.780910 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -315.082441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.082441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.082441 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -102.266 Base-Backbone interact. energy: 6.388 local terms energy: -166.135204 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -18.011 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -311.707052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707052 (E_RNA) where: Base-Base interactions energy: -165.701 where: short stacking energy: -103.877 Base-Backbone interact. energy: 1.325 local terms energy: -147.330916 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -211.728116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.728116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.728116 (E_RNA) where: Base-Base interactions energy: -80.996 where: short stacking energy: -61.401 Base-Backbone interact. energy: -0.470 local terms energy: -130.262757 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -25.625 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -874.558038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.558038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.558038 (E_RNA) where: Base-Base interactions energy: -614.960 where: short stacking energy: -255.166 Base-Backbone interact. energy: -0.819 local terms energy: -258.778989 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -75.292 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: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -818.780369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.780369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.780369 (E_RNA) where: Base-Base interactions energy: -581.206 where: short stacking energy: -252.163 Base-Backbone interact. energy: -0.604 local terms energy: -236.970264 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -70.402 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: 121 Temperature: 1.000000 Total energy: -731.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.182314 (E_RNA) where: Base-Base interactions energy: -499.702 where: short stacking energy: -214.236 Base-Backbone interact. energy: -1.445 local terms energy: -230.035560 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -57.541 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: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -665.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.750624 (E_RNA) where: Base-Base interactions energy: -431.963 where: short stacking energy: -200.684 Base-Backbone interact. energy: -1.566 local terms energy: -232.221545 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -55.895 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -676.741227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.741227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.741227 (E_RNA) where: Base-Base interactions energy: -448.607 where: short stacking energy: -195.255 Base-Backbone interact. energy: 0.417 local terms energy: -228.550899 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -54.823 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -661.305422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.305422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.305422 (E_RNA) where: Base-Base interactions energy: -461.909 where: short stacking energy: -188.593 Base-Backbone interact. energy: -1.791 local terms energy: -197.606110 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -45.610 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -526.769678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769678 (E_RNA) where: Base-Base interactions energy: -362.403 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.347 local terms energy: -164.019680 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -334.769285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.769285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769285 (E_RNA) where: Base-Base interactions energy: -176.187 where: short stacking energy: -98.691 Base-Backbone interact. energy: -1.179 local terms energy: -157.403719 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -325.733685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.733685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.733685 (E_RNA) where: Base-Base interactions energy: -174.425 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.838 local terms energy: -150.470885 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -7.291 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -202.052208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.052208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.052208 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.516 local terms energy: -129.445223 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 6.298 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: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -870.410533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.410533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.410533 (E_RNA) where: Base-Base interactions energy: -608.341 where: short stacking energy: -256.645 Base-Backbone interact. energy: -0.436 local terms energy: -261.634004 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -56.380 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -74.513 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -820.319463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.319463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.319463 (E_RNA) where: Base-Base interactions energy: -569.820 where: short stacking energy: -249.788 Base-Backbone interact. energy: -0.295 local terms energy: -250.204643 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -729.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.542888 (E_RNA) where: Base-Base interactions energy: -494.831 where: short stacking energy: -208.579 Base-Backbone interact. energy: 0.852 local terms energy: -235.563504 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -53.468 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -662.240698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.240698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.240698 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -199.776 Base-Backbone interact. energy: -0.330 local terms energy: -228.332465 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -59.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -708.550563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.550563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.550563 (E_RNA) where: Base-Base interactions energy: -505.876 where: short stacking energy: -192.364 Base-Backbone interact. energy: 1.020 local terms energy: -203.694809 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -671.603159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.603159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603159 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -184.329 Base-Backbone interact. energy: -0.014 local terms energy: -227.667350 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -50.827 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -573.412422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.412422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412422 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.353 local terms energy: -200.814253 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -321.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551260 (E_RNA) where: Base-Base interactions energy: -167.465 where: short stacking energy: -96.623 Base-Backbone interact. energy: 0.652 local terms energy: -154.738582 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -317.954177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.954177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.954177 (E_RNA) where: Base-Base interactions energy: -161.703 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.927 local terms energy: -155.324333 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -215.957709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.957709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.957709 (E_RNA) where: Base-Base interactions energy: -73.911 where: short stacking energy: -62.382 Base-Backbone interact. energy: 0.733 local terms energy: -142.779827 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -866.332711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.332711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.332711 (E_RNA) where: Base-Base interactions energy: -603.639 where: short stacking energy: -260.657 Base-Backbone interact. energy: -1.290 local terms energy: -261.403899 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -79.700 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -786.318678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.318678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.318678 (E_RNA) where: Base-Base interactions energy: -552.745 where: short stacking energy: -226.983 Base-Backbone interact. energy: -1.184 local terms energy: -232.389521 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -738.480636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.480636 (E_RNA) where: Base-Base interactions energy: -503.598 where: short stacking energy: -217.096 Base-Backbone interact. energy: -2.408 local terms energy: -232.474374 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -59.624 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -694.904198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.904198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.904198 (E_RNA) where: Base-Base interactions energy: -461.829 where: short stacking energy: -222.097 Base-Backbone interact. energy: -0.319 local terms energy: -232.756211 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -69.779 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -644.935828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.935828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.935828 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -201.269 Base-Backbone interact. energy: -0.796 local terms energy: -191.034449 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -33.532 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -662.088873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.088873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.088873 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.380 local terms energy: -222.949719 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -54.795 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -549.614472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614472 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -141.171 Base-Backbone interact. energy: 0.222 local terms energy: -192.201341 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -29.260 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -364.813082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.813082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.813082 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.937 local terms energy: -166.970611 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -16.602 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -305.881563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.881563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.881563 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -79.274 Base-Backbone interact. energy: 0.256 local terms energy: -137.516877 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -1.940 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -184.173752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.173752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.173752 (E_RNA) where: Base-Base interactions energy: -47.053 where: short stacking energy: -46.848 Base-Backbone interact. energy: 2.523 local terms energy: -139.643930 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: 6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -855.831834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.831834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.831834 (E_RNA) where: Base-Base interactions energy: -602.694 where: short stacking energy: -250.810 Base-Backbone interact. energy: 2.649 local terms energy: -255.786737 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -802.128032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.128032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.128032 (E_RNA) where: Base-Base interactions energy: -550.587 where: short stacking energy: -240.312 Base-Backbone interact. energy: -0.345 local terms energy: -251.196190 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -71.251 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -697.285955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.285955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.285955 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -229.105 Base-Backbone interact. energy: 0.496 local terms energy: -237.741654 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -66.633 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: 124 Temperature: 1.050000 Total energy: -733.998830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.998830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.998830 (E_RNA) where: Base-Base interactions energy: -511.158 where: short stacking energy: -228.704 Base-Backbone interact. energy: -1.481 local terms energy: -221.359530 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -61.400 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -663.646413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.646413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.646413 (E_RNA) where: Base-Base interactions energy: -451.879 where: short stacking energy: -187.774 Base-Backbone interact. energy: 0.151 local terms energy: -211.918670 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -665.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.501077 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -200.962 Base-Backbone interact. energy: 2.248 local terms energy: -219.047781 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -572.109436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109436 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -164.310 Base-Backbone interact. energy: -1.884 local terms energy: -179.859557 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -38.696 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -357.423248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.423248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.423248 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.393 local terms energy: -148.314844 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -12.289 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -312.213948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.213948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.213948 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -95.604 Base-Backbone interact. energy: 2.914 local terms energy: -157.540371 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -9.551 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -215.767990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.767990 (E_RNA) where: Base-Base interactions energy: -82.498 where: short stacking energy: -74.545 Base-Backbone interact. energy: -1.144 local terms energy: -132.126084 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -20.593 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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -856.314272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.314272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.314272 (E_RNA) where: Base-Base interactions energy: -598.343 where: short stacking energy: -254.641 Base-Backbone interact. energy: -0.770 local terms energy: -257.201362 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -804.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116054 (E_RNA) where: Base-Base interactions energy: -564.026 where: short stacking energy: -228.708 Base-Backbone interact. energy: -1.506 local terms energy: -238.583900 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -66.649 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -695.343933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.343933 (E_RNA) where: Base-Base interactions energy: -468.241 where: short stacking energy: -220.289 Base-Backbone interact. energy: -1.148 local terms energy: -225.954496 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -62.430 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -729.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.515383 (E_RNA) where: Base-Base interactions energy: -480.862 where: short stacking energy: -205.142 Base-Backbone interact. energy: -1.429 local terms energy: -247.224987 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -55.606 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -661.705458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.705458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.705458 (E_RNA) where: Base-Base interactions energy: -454.617 where: short stacking energy: -181.810 Base-Backbone interact. energy: -1.483 local terms energy: -205.605713 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -44.218 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -660.709295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.709295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.709295 (E_RNA) where: Base-Base interactions energy: -451.907 where: short stacking energy: -195.344 Base-Backbone interact. energy: -0.211 local terms energy: -208.590901 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -57.094 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -570.297593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297593 (E_RNA) where: Base-Base interactions energy: -377.887 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.331 local terms energy: -192.079518 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -25.765 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: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -313.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.601613 (E_RNA) where: Base-Base interactions energy: -163.513 where: short stacking energy: -99.716 Base-Backbone interact. energy: -1.084 local terms energy: -149.004324 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -339.330925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.330925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.330925 (E_RNA) where: Base-Base interactions energy: -209.059 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.477 local terms energy: -129.794586 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -0.205 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -217.240899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.240899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.240899 (E_RNA) where: Base-Base interactions energy: -82.567 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.826 local terms energy: -133.848620 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -860.077909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.077909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.077909 (E_RNA) where: Base-Base interactions energy: -610.675 where: short stacking energy: -257.910 Base-Backbone interact. energy: 0.650 local terms energy: -250.053192 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -75.239 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -775.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.021214 (E_RNA) where: Base-Base interactions energy: -544.021 where: short stacking energy: -249.174 Base-Backbone interact. energy: -0.090 local terms energy: -230.909785 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -65.431 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -717.733764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.733764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.733764 (E_RNA) where: Base-Base interactions energy: -489.091 where: short stacking energy: -208.443 Base-Backbone interact. energy: -0.580 local terms energy: -228.063133 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -681.740406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.740406 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -221.586 Base-Backbone interact. energy: -0.550 local terms energy: -232.288892 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -672.053884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.053884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.053884 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.124 local terms energy: -221.603996 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -52.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -618.917708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.917708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.917708 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -174.900 Base-Backbone interact. energy: 0.004 local terms energy: -190.334189 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -45.994 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -585.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685736 (E_RNA) where: Base-Base interactions energy: -382.061 where: short stacking energy: -170.600 Base-Backbone interact. energy: 0.240 local terms energy: -203.864863 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -51.064 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -322.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273905 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -99.901 Base-Backbone interact. energy: 5.040 local terms energy: -148.831314 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -287.825296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825296 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.511 local terms energy: -127.315831 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -0.822 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -200.384206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.384206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.384206 (E_RNA) where: Base-Base interactions energy: -86.235 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.935 local terms energy: -113.214682 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: 3.444 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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -851.132991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.132991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.132991 (E_RNA) where: Base-Base interactions energy: -604.685 where: short stacking energy: -259.518 Base-Backbone interact. energy: 1.247 local terms energy: -247.694395 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -77.175 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -788.864117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.864117 (E_RNA) where: Base-Base interactions energy: -543.110 where: short stacking energy: -231.494 Base-Backbone interact. energy: -0.753 local terms energy: -245.001363 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -725.303277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.303277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.303277 (E_RNA) where: Base-Base interactions energy: -482.250 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.619 local terms energy: -242.434821 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -61.526 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -696.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.119300 (E_RNA) where: Base-Base interactions energy: -462.341 where: short stacking energy: -201.131 Base-Backbone interact. energy: 2.534 local terms energy: -236.312344 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -60.342 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -651.916485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.916485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.916485 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -190.291 Base-Backbone interact. energy: 1.360 local terms energy: -216.815611 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -654.221054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.221054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.221054 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -174.651 Base-Backbone interact. energy: -2.348 local terms energy: -213.947300 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -575.728170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728170 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.518 local terms energy: -199.141141 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -338.319324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.319324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.319324 (E_RNA) where: Base-Base interactions energy: -185.790 where: short stacking energy: -99.779 Base-Backbone interact. energy: 0.277 local terms energy: -152.806193 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -354.941796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.941796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.941796 (E_RNA) where: Base-Base interactions energy: -197.126 where: short stacking energy: -80.180 Base-Backbone interact. energy: -1.504 local terms energy: -156.311856 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -7.038 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -213.494198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494198 (E_RNA) where: Base-Base interactions energy: -76.640 where: short stacking energy: -64.958 Base-Backbone interact. energy: -1.111 local terms energy: -135.743237 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -857.234648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.234648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.234648 (E_RNA) where: Base-Base interactions energy: -604.262 where: short stacking energy: -247.823 Base-Backbone interact. energy: -0.806 local terms energy: -252.167463 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -71.638 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -806.457703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.457703 (E_RNA) where: Base-Base interactions energy: -576.410 where: short stacking energy: -244.204 Base-Backbone interact. energy: -0.915 local terms energy: -229.132817 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -67.556 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -766.773015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.773015 (E_RNA) where: Base-Base interactions energy: -532.360 where: short stacking energy: -224.313 Base-Backbone interact. energy: -1.562 local terms energy: -232.850698 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -62.059 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: 128 Temperature: 1.050000 Total energy: -688.060413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.060413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.060413 (E_RNA) where: Base-Base interactions energy: -462.378 where: short stacking energy: -213.348 Base-Backbone interact. energy: -0.729 local terms energy: -224.953121 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -34.750 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -647.917565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.917565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917565 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -192.454 Base-Backbone interact. energy: -1.718 local terms energy: -208.453232 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -51.730 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -677.842991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.842991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.842991 (E_RNA) where: Base-Base interactions energy: -481.706 where: short stacking energy: -176.463 Base-Backbone interact. energy: 0.484 local terms energy: -196.620410 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -579.714375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714375 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -173.900 Base-Backbone interact. energy: -0.593 local terms energy: -197.600052 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -334.932077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.932077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.932077 (E_RNA) where: Base-Base interactions energy: -167.302 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.787 local terms energy: -166.843046 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -330.114630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.114630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114630 (E_RNA) where: Base-Base interactions energy: -177.787 where: short stacking energy: -106.730 Base-Backbone interact. energy: 0.240 local terms energy: -152.567302 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -24.823 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: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -217.703512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703512 (E_RNA) where: Base-Base interactions energy: -83.971 where: short stacking energy: -58.516 Base-Backbone interact. energy: 4.821 local terms energy: -138.552924 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -2.334 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -864.608301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.608301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.608301 (E_RNA) where: Base-Base interactions energy: -613.751 where: short stacking energy: -246.371 Base-Backbone interact. energy: 0.787 local terms energy: -251.644144 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -71.903 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -784.165130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.165130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.165130 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -232.999 Base-Backbone interact. energy: -0.312 local terms energy: -255.276019 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -64.715 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -787.088635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.088635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.088635 (E_RNA) where: Base-Base interactions energy: -558.870 where: short stacking energy: -242.096 Base-Backbone interact. energy: -1.026 local terms energy: -227.192757 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -69.819 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: 129 Temperature: 1.050000 Total energy: -673.649612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.649612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.649612 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -217.551 Base-Backbone interact. energy: -0.446 local terms energy: -223.544369 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -57.258 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -693.583514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.583514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.583514 (E_RNA) where: Base-Base interactions energy: -457.627 where: short stacking energy: -207.144 Base-Backbone interact. energy: 0.703 local terms energy: -236.659684 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -61.576 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -660.678828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.678828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.678828 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -181.409 Base-Backbone interact. energy: 0.185 local terms energy: -196.725368 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -547.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.566820 (E_RNA) where: Base-Base interactions energy: -354.738 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.250 local terms energy: -192.578689 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -23.879 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: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -360.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.284779 (E_RNA) where: Base-Base interactions energy: -220.511 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.402 local terms energy: -139.371922 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -5.649 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -304.782922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.782922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.782922 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -78.284 Base-Backbone interact. energy: 1.824 local terms energy: -156.721707 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -4.836 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -251.030225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.030225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.030225 (E_RNA) where: Base-Base interactions energy: -115.156 where: short stacking energy: -79.936 Base-Backbone interact. energy: 1.069 local terms energy: -136.943021 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -6.343 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -848.341584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.341584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.341584 (E_RNA) where: Base-Base interactions energy: -601.212 where: short stacking energy: -257.042 Base-Backbone interact. energy: 0.930 local terms energy: -248.059940 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -800.374132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.374132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.374132 (E_RNA) where: Base-Base interactions energy: -552.842 where: short stacking energy: -251.055 Base-Backbone interact. energy: 0.076 local terms energy: -247.607703 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -786.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.797114 (E_RNA) where: Base-Base interactions energy: -538.736 where: short stacking energy: -240.359 Base-Backbone interact. energy: -0.715 local terms energy: -247.346542 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -691.779471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.779471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.779471 (E_RNA) where: Base-Base interactions energy: -471.599 where: short stacking energy: -226.868 Base-Backbone interact. energy: 0.669 local terms energy: -220.849695 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -59.626 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -678.361201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.361201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.361201 (E_RNA) where: Base-Base interactions energy: -466.048 where: short stacking energy: -202.658 Base-Backbone interact. energy: 1.630 local terms energy: -213.943314 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -634.164719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.164719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164719 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.614 local terms energy: -191.574615 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -46.109 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -589.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871470 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -175.252 Base-Backbone interact. energy: 0.505 local terms energy: -183.232421 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -363.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408752 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -107.102 Base-Backbone interact. energy: -0.617 local terms energy: -154.181303 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -325.853539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.853539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.853539 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.882 local terms energy: -148.929954 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -249.282689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.282689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.282689 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.122 local terms energy: -131.295234 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -844.744833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.744833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.744833 (E_RNA) where: Base-Base interactions energy: -609.422 where: short stacking energy: -257.154 Base-Backbone interact. energy: -1.639 local terms energy: -233.683709 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -28.612 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -802.831472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.831472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.831472 (E_RNA) where: Base-Base interactions energy: -559.980 where: short stacking energy: -250.158 Base-Backbone interact. energy: -0.829 local terms energy: -242.022572 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -71.797 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -791.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.596780 (E_RNA) where: Base-Base interactions energy: -550.807 where: short stacking energy: -238.598 Base-Backbone interact. energy: -0.815 local terms energy: -239.974386 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -69.453 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -696.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.803186 (E_RNA) where: Base-Base interactions energy: -485.191 where: short stacking energy: -207.261 Base-Backbone interact. energy: -1.088 local terms energy: -210.523796 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -671.573693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.573693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.573693 (E_RNA) where: Base-Base interactions energy: -461.430 where: short stacking energy: -203.541 Base-Backbone interact. energy: 1.339 local terms energy: -211.483199 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -53.582 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -680.908732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.908732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.908732 (E_RNA) where: Base-Base interactions energy: -469.501 where: short stacking energy: -183.231 Base-Backbone interact. energy: 0.189 local terms energy: -211.596939 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.257 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: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -549.814277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814277 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.138 local terms energy: -198.398721 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -388.831935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.831935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.831935 (E_RNA) where: Base-Base interactions energy: -220.260 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.120 local terms energy: -168.452550 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -328.337927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337927 (E_RNA) where: Base-Base interactions energy: -193.076 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.717 local terms energy: -134.544654 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -206.791342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.791342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.791342 (E_RNA) where: Base-Base interactions energy: -78.076 where: short stacking energy: -57.576 Base-Backbone interact. energy: 3.150 local terms energy: -131.865342 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: 10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -849.506732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.506732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.506732 (E_RNA) where: Base-Base interactions energy: -588.537 where: short stacking energy: -250.809 Base-Backbone interact. energy: 0.758 local terms energy: -261.727207 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -70.209 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -798.400347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.400347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.400347 (E_RNA) where: Base-Base interactions energy: -555.545 where: short stacking energy: -247.064 Base-Backbone interact. energy: -0.067 local terms energy: -242.788103 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -72.790 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -790.186237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.186237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.186237 (E_RNA) where: Base-Base interactions energy: -536.253 where: short stacking energy: -223.167 Base-Backbone interact. energy: 2.235 local terms energy: -256.168345 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -70.048 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -675.876333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.876333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.876333 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -208.608 Base-Backbone interact. energy: 1.075 local terms energy: -239.812014 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -67.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -666.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.256318 (E_RNA) where: Base-Base interactions energy: -458.315 where: short stacking energy: -191.709 Base-Backbone interact. energy: -0.566 local terms energy: -207.375145 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -53.461 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -658.441236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.441236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.441236 (E_RNA) where: Base-Base interactions energy: -472.284 where: short stacking energy: -199.901 Base-Backbone interact. energy: 1.178 local terms energy: -187.335680 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -554.326094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326094 (E_RNA) where: Base-Base interactions energy: -369.482 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.451 local terms energy: -184.392835 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -400.982335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.982335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.982335 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.530 local terms energy: -168.264709 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -228.466282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.466282 (E_RNA) where: Base-Base interactions energy: -103.346 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.442 local terms energy: -124.678704 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -1.574 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -286.084041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.084041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.084041 (E_RNA) where: Base-Base interactions energy: -155.021 where: short stacking energy: -94.522 Base-Backbone interact. energy: -0.645 local terms energy: -130.418051 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -860.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.593831 (E_RNA) where: Base-Base interactions energy: -597.595 where: short stacking energy: -268.927 Base-Backbone interact. energy: -0.385 local terms energy: -262.614400 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -41.143 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -794.054916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.054916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.054916 (E_RNA) where: Base-Base interactions energy: -563.156 where: short stacking energy: -248.101 Base-Backbone interact. energy: -0.762 local terms energy: -230.136504 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -69.794 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -796.442444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442444 (E_RNA) where: Base-Base interactions energy: -551.532 where: short stacking energy: -226.900 Base-Backbone interact. energy: -1.237 local terms energy: -243.673373 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -707.885751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.885751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.885751 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -220.025 Base-Backbone interact. energy: -0.279 local terms energy: -236.301807 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -658.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.335632 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -206.312 Base-Backbone interact. energy: -0.393 local terms energy: -226.338569 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -57.032 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -671.858822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.858822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.858822 (E_RNA) where: Base-Base interactions energy: -472.581 where: short stacking energy: -171.240 Base-Backbone interact. energy: -1.505 local terms energy: -197.773177 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -38.664 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -564.599096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.599096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599096 (E_RNA) where: Base-Base interactions energy: -370.187 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.792 local terms energy: -193.620438 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -43.289 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -389.528662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.528662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.528662 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.609 local terms energy: -158.232813 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -293.281256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.281256 (E_RNA) where: Base-Base interactions energy: -153.125 where: short stacking energy: -91.109 Base-Backbone interact. energy: 5.721 local terms energy: -145.877119 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -7.995 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -264.727056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.727056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727056 (E_RNA) where: Base-Base interactions energy: -133.361 where: short stacking energy: -71.763 Base-Backbone interact. energy: 0.556 local terms energy: -131.922715 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.909 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -853.375308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.375308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.375308 (E_RNA) where: Base-Base interactions energy: -596.904 where: short stacking energy: -252.473 Base-Backbone interact. energy: 0.562 local terms energy: -257.033765 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -771.832808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.832808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.832808 (E_RNA) where: Base-Base interactions energy: -526.164 where: short stacking energy: -245.030 Base-Backbone interact. energy: 0.286 local terms energy: -245.955128 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -71.884 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -788.780370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.780370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.780370 (E_RNA) where: Base-Base interactions energy: -542.597 where: short stacking energy: -236.455 Base-Backbone interact. energy: -0.169 local terms energy: -246.014482 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -696.503526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503526 (E_RNA) where: Base-Base interactions energy: -462.682 where: short stacking energy: -220.376 Base-Backbone interact. energy: -0.051 local terms energy: -233.770671 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -34.636 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -678.607057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.607057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.607057 (E_RNA) where: Base-Base interactions energy: -445.833 where: short stacking energy: -206.494 Base-Backbone interact. energy: -1.051 local terms energy: -231.722572 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -30.857 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -658.921652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.921652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.921652 (E_RNA) where: Base-Base interactions energy: -477.320 where: short stacking energy: -179.950 Base-Backbone interact. energy: -0.124 local terms energy: -181.477242 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -39.570 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -575.968350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968350 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -187.675 Base-Backbone interact. energy: 0.290 local terms energy: -184.575634 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.883 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: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -377.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.383944 (E_RNA) where: Base-Base interactions energy: -233.151 where: short stacking energy: -118.849 Base-Backbone interact. energy: 1.200 local terms energy: -145.432730 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -19.128 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -250.598995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.598995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.598995 (E_RNA) where: Base-Base interactions energy: -112.422 where: short stacking energy: -59.107 Base-Backbone interact. energy: 0.721 local terms energy: -138.897960 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.558658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.558658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.558658 (E_RNA) where: Base-Base interactions energy: -85.174 where: short stacking energy: -58.693 Base-Backbone interact. energy: 8.369 local terms energy: -120.753759 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: 5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -867.512872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.512872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.512872 (E_RNA) where: Base-Base interactions energy: -611.591 where: short stacking energy: -270.417 Base-Backbone interact. energy: -0.092 local terms energy: -255.830494 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -812.351097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.351097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.351097 (E_RNA) where: Base-Base interactions energy: -564.813 where: short stacking energy: -246.309 Base-Backbone interact. energy: -1.318 local terms energy: -246.220761 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -66.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -764.576769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.576769 (E_RNA) where: Base-Base interactions energy: -515.370 where: short stacking energy: -229.948 Base-Backbone interact. energy: -0.949 local terms energy: -248.257380 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -69.672 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -700.434831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.434831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.434831 (E_RNA) where: Base-Base interactions energy: -476.748 where: short stacking energy: -202.894 Base-Backbone interact. energy: -0.098 local terms energy: -223.588251 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -64.219 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -665.286830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.286830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.286830 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -213.367 Base-Backbone interact. energy: -1.198 local terms energy: -224.000559 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -663.731105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.731105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.731105 (E_RNA) where: Base-Base interactions energy: -459.767 where: short stacking energy: -181.638 Base-Backbone interact. energy: 0.748 local terms energy: -204.712369 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -43.943 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -586.087863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087863 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -189.552 Base-Backbone interact. energy: -0.248 local terms energy: -206.216915 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -365.885674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885674 (E_RNA) where: Base-Base interactions energy: -207.412 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.111 local terms energy: -158.362724 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -264.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.516289 (E_RNA) where: Base-Base interactions energy: -128.936 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.720 local terms energy: -134.860468 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -222.642115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.642115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.642115 (E_RNA) where: Base-Base interactions energy: -86.342 where: short stacking energy: -64.339 Base-Backbone interact. energy: 1.210 local terms energy: -137.510030 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -846.270338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.270338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.270338 (E_RNA) where: Base-Base interactions energy: -586.285 where: short stacking energy: -250.904 Base-Backbone interact. energy: -0.882 local terms energy: -259.102837 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -33.306 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -805.781769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.781769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.781769 (E_RNA) where: Base-Base interactions energy: -556.166 where: short stacking energy: -225.556 Base-Backbone interact. energy: -0.527 local terms energy: -249.089084 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -68.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -715.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.523300 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -219.229 Base-Backbone interact. energy: -0.488 local terms energy: -235.007432 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -60.880 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -744.539892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.539892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.539892 (E_RNA) where: Base-Base interactions energy: -511.309 where: short stacking energy: -241.910 Base-Backbone interact. energy: -0.831 local terms energy: -232.399850 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -689.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.470434 (E_RNA) where: Base-Base interactions energy: -488.413 where: short stacking energy: -193.948 Base-Backbone interact. energy: 0.735 local terms energy: -201.792249 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -650.728052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728052 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -190.377 Base-Backbone interact. energy: -1.797 local terms energy: -226.841465 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -56.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -567.082477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082477 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -173.904 Base-Backbone interact. energy: 2.777 local terms energy: -203.723747 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -41.269 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -326.272010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.272010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.272010 (E_RNA) where: Base-Base interactions energy: -169.515 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.871 local terms energy: -155.886256 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -14.980 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -283.152998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.152998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.152998 (E_RNA) where: Base-Base interactions energy: -138.552 where: short stacking energy: -107.963 Base-Backbone interact. energy: 1.805 local terms energy: -146.406524 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -14.836 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -201.696616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.696616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.696616 (E_RNA) where: Base-Base interactions energy: -72.512 where: short stacking energy: -64.627 Base-Backbone interact. energy: 1.828 local terms energy: -131.012353 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -5.050 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -855.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.604773 (E_RNA) where: Base-Base interactions energy: -600.225 where: short stacking energy: -257.572 Base-Backbone interact. energy: -1.439 local terms energy: -253.940286 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -71.684 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -790.779094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.779094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.779094 (E_RNA) where: Base-Base interactions energy: -547.780 where: short stacking energy: -241.528 Base-Backbone interact. energy: -0.215 local terms energy: -242.784123 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -71.528 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: 137 Temperature: 1.000000 Total energy: -713.749473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.749473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749473 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -215.439 Base-Backbone interact. energy: 1.320 local terms energy: -229.130062 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -32.375 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -768.249695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.249695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.249695 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -234.825 Base-Backbone interact. energy: -0.792 local terms energy: -248.116433 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -73.376 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -682.314370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.314370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.314370 (E_RNA) where: Base-Base interactions energy: -495.205 where: short stacking energy: -189.525 Base-Backbone interact. energy: 2.136 local terms energy: -189.244678 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -42.253 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -632.384322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.384322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.384322 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -185.770 Base-Backbone interact. energy: -0.957 local terms energy: -208.295787 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -52.052 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -568.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320422 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.659 local terms energy: -197.485380 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -333.809142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.809142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809142 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.870 local terms energy: -143.235469 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -13.390 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -294.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.646015 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -82.781 Base-Backbone interact. energy: 0.947 local terms energy: -146.229065 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -6.960 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -219.971461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.971461 (E_RNA) where: Base-Base interactions energy: -86.155 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.273 local terms energy: -133.543367 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -804.313415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.313415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.313415 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -238.229 Base-Backbone interact. energy: -0.598 local terms energy: -240.480262 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -69.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -845.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.392257 (E_RNA) where: Base-Base interactions energy: -586.439 where: short stacking energy: -250.208 Base-Backbone interact. energy: -1.754 local terms energy: -257.198501 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -73.816 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -772.647146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.647146 (E_RNA) where: Base-Base interactions energy: -525.569 where: short stacking energy: -240.225 Base-Backbone interact. energy: -0.565 local terms energy: -246.512948 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -74.790 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -693.739020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.739020 (E_RNA) where: Base-Base interactions energy: -473.567 where: short stacking energy: -205.736 Base-Backbone interact. energy: 0.961 local terms energy: -221.133110 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -713.612280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.612280 (E_RNA) where: Base-Base interactions energy: -507.395 where: short stacking energy: -201.961 Base-Backbone interact. energy: -0.117 local terms energy: -206.100035 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -641.080718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.080718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.080718 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -209.595 Base-Backbone interact. energy: -0.915 local terms energy: -195.682349 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -559.765114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765114 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.536 local terms energy: -178.713929 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -44.290 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -354.799025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.799025 (E_RNA) where: Base-Base interactions energy: -202.445 where: short stacking energy: -113.208 Base-Backbone interact. energy: 2.967 local terms energy: -155.320998 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -21.825 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -216.819635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.819635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.819635 (E_RNA) where: Base-Base interactions energy: -89.221 where: short stacking energy: -58.831 Base-Backbone interact. energy: -1.234 local terms energy: -126.364038 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -258.194077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.194077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.194077 (E_RNA) where: Base-Base interactions energy: -113.523 where: short stacking energy: -67.398 Base-Backbone interact. energy: 2.433 local terms energy: -147.103480 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: 5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -793.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.678926 (E_RNA) where: Base-Base interactions energy: -538.255 where: short stacking energy: -236.107 Base-Backbone interact. energy: -0.018 local terms energy: -255.405262 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -45.294 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: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -855.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.310640 (E_RNA) where: Base-Base interactions energy: -597.808 where: short stacking energy: -262.829 Base-Backbone interact. energy: -1.247 local terms energy: -256.255597 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -76.231 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: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -767.057051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.057051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.057051 (E_RNA) where: Base-Base interactions energy: -529.056 where: short stacking energy: -231.988 Base-Backbone interact. energy: -1.339 local terms energy: -236.662359 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -32.015 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -694.913338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.913338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.913338 (E_RNA) where: Base-Base interactions energy: -461.687 where: short stacking energy: -207.910 Base-Backbone interact. energy: -1.203 local terms energy: -232.023112 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -69.214 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -687.043271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.043271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.043271 (E_RNA) where: Base-Base interactions energy: -488.403 where: short stacking energy: -186.706 Base-Backbone interact. energy: 2.493 local terms energy: -201.132990 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -42.447 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: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -645.437940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.437940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.437940 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -183.471 Base-Backbone interact. energy: -0.308 local terms energy: -208.202661 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -51.501 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -560.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.106758 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -164.934 Base-Backbone interact. energy: 0.387 local terms energy: -186.741760 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -45.189 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -366.910642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.910642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.910642 (E_RNA) where: Base-Base interactions energy: -196.307 where: short stacking energy: -106.010 Base-Backbone interact. energy: 2.349 local terms energy: -172.952513 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -15.794 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -220.408989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.408989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.408989 (E_RNA) where: Base-Base interactions energy: -75.994 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.476 local terms energy: -143.938916 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -249.892424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.892424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.892424 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.621 local terms energy: -131.170474 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: 3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -883.149311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.149311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.149311 (E_RNA) where: Base-Base interactions energy: -621.312 where: short stacking energy: -259.331 Base-Backbone interact. energy: 0.095 local terms energy: -261.932472 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -74.416 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -783.935920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.935920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.935920 (E_RNA) where: Base-Base interactions energy: -553.134 where: short stacking energy: -232.493 Base-Backbone interact. energy: -0.121 local terms energy: -230.681419 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -790.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.827630 (E_RNA) where: Base-Base interactions energy: -540.254 where: short stacking energy: -229.089 Base-Backbone interact. energy: 0.819 local terms energy: -251.392270 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -681.243292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.243292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.243292 (E_RNA) where: Base-Base interactions energy: -451.625 where: short stacking energy: -193.404 Base-Backbone interact. energy: -2.222 local terms energy: -227.396187 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -677.190152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.190152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.190152 (E_RNA) where: Base-Base interactions energy: -467.753 where: short stacking energy: -226.328 Base-Backbone interact. energy: 2.504 local terms energy: -211.940758 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -67.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -639.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.695281 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -178.564 Base-Backbone interact. energy: 1.055 local terms energy: -199.306910 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -37.599 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -571.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659114 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.980 local terms energy: -190.286615 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -331.102696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102696 (E_RNA) where: Base-Base interactions energy: -178.091 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.375 local terms energy: -152.635932 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -288.247815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.247815 (E_RNA) where: Base-Base interactions energy: -143.500 where: short stacking energy: -87.465 Base-Backbone interact. energy: 1.813 local terms energy: -146.560925 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -0.955 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -201.223444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.223444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.223444 (E_RNA) where: Base-Base interactions energy: -77.680 where: short stacking energy: -66.819 Base-Backbone interact. energy: 1.217 local terms energy: -124.760197 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -2.111 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -887.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.447585 (E_RNA) where: Base-Base interactions energy: -624.943 where: short stacking energy: -272.777 Base-Backbone interact. energy: -0.848 local terms energy: -261.656704 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -79.126 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -809.646731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.646731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.646731 (E_RNA) where: Base-Base interactions energy: -552.460 where: short stacking energy: -256.537 Base-Backbone interact. energy: -2.314 local terms energy: -254.872268 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -78.056 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -780.972530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.972530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.972530 (E_RNA) where: Base-Base interactions energy: -541.777 where: short stacking energy: -237.790 Base-Backbone interact. energy: -0.250 local terms energy: -238.945139 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -682.994559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.994559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.994559 (E_RNA) where: Base-Base interactions energy: -456.738 where: short stacking energy: -210.754 Base-Backbone interact. energy: -1.214 local terms energy: -225.042095 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -62.420 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: 141 Temperature: 1.100000 Total energy: -687.564937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.564937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.564937 (E_RNA) where: Base-Base interactions energy: -454.191 where: short stacking energy: -200.515 Base-Backbone interact. energy: -0.146 local terms energy: -233.227739 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -61.730 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -606.340478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.340478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.340478 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.263 local terms energy: -181.448047 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -568.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302712 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -170.168 Base-Backbone interact. energy: 0.809 local terms energy: -177.712509 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -329.454256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.454256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.454256 (E_RNA) where: Base-Base interactions energy: -185.098 where: short stacking energy: -95.847 Base-Backbone interact. energy: -0.005 local terms energy: -144.352048 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -275.874706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.874706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.874706 (E_RNA) where: Base-Base interactions energy: -126.743 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.010 local terms energy: -149.122104 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -219.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.717783 (E_RNA) where: Base-Base interactions energy: -91.200 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.165 local terms energy: -128.352699 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: 7.829 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: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -907.064987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.064987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.064987 (E_RNA) where: Base-Base interactions energy: -618.637 where: short stacking energy: -270.855 Base-Backbone interact. energy: 1.021 local terms energy: -289.448168 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -45.729 tors. eta vs tors. theta energy: -81.298 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -809.376925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.376925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.376925 (E_RNA) where: Base-Base interactions energy: -552.060 where: short stacking energy: -251.326 Base-Backbone interact. energy: -1.681 local terms energy: -255.636248 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -38.395 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -775.804294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.804294 (E_RNA) where: Base-Base interactions energy: -540.315 where: short stacking energy: -228.402 Base-Backbone interact. energy: -0.158 local terms energy: -235.331041 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -72.904 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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -646.189596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.189596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.189596 (E_RNA) where: Base-Base interactions energy: -447.659 where: short stacking energy: -205.593 Base-Backbone interact. energy: -0.964 local terms energy: -197.566973 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -54.010 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -683.804004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.804004 (E_RNA) where: Base-Base interactions energy: -449.674 where: short stacking energy: -204.598 Base-Backbone interact. energy: -0.148 local terms energy: -233.982258 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -58.713 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -609.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691559 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -165.081 Base-Backbone interact. energy: -3.445 local terms energy: -210.001669 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -553.457884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.457884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457884 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -172.546 Base-Backbone interact. energy: -1.236 local terms energy: -180.395973 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -44.929 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -309.549863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.549863 (E_RNA) where: Base-Base interactions energy: -168.486 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.660 local terms energy: -140.403615 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -8.652 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -258.007617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.007617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007617 (E_RNA) where: Base-Base interactions energy: -135.983 where: short stacking energy: -88.213 Base-Backbone interact. energy: 0.945 local terms energy: -122.969244 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: 4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -215.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.518359 (E_RNA) where: Base-Base interactions energy: -79.029 where: short stacking energy: -47.033 Base-Backbone interact. energy: -1.022 local terms energy: -135.466983 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: 14.910 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -877.504110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.504110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.504110 (E_RNA) where: Base-Base interactions energy: -615.233 where: short stacking energy: -253.340 Base-Backbone interact. energy: -0.894 local terms energy: -261.376907 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -74.044 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -767.962047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.962047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.962047 (E_RNA) where: Base-Base interactions energy: -528.007 where: short stacking energy: -228.867 Base-Backbone interact. energy: 1.663 local terms energy: -241.618027 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -64.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -760.141966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.141966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.141966 (E_RNA) where: Base-Base interactions energy: -514.946 where: short stacking energy: -228.430 Base-Backbone interact. energy: -0.401 local terms energy: -244.794874 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -74.778 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: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -703.560937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.560937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.560937 (E_RNA) where: Base-Base interactions energy: -474.808 where: short stacking energy: -216.188 Base-Backbone interact. energy: 0.423 local terms energy: -229.175481 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -64.417 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: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -661.155462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.155462 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -199.035 Base-Backbone interact. energy: -1.558 local terms energy: -237.075646 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -599.872461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.872461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.872461 (E_RNA) where: Base-Base interactions energy: -419.103 where: short stacking energy: -179.112 Base-Backbone interact. energy: -2.312 local terms energy: -178.457703 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -539.570176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570176 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -183.010 Base-Backbone interact. energy: -0.160 local terms energy: -172.635491 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -301.038648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.038648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.038648 (E_RNA) where: Base-Base interactions energy: -134.151 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.852 local terms energy: -166.035513 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -225.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428139 (E_RNA) where: Base-Base interactions energy: -84.075 where: short stacking energy: -81.643 Base-Backbone interact. energy: 0.145 local terms energy: -141.498314 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -230.315545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.315545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.315545 (E_RNA) where: Base-Base interactions energy: -105.242 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.943 local terms energy: -124.130250 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -864.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.372330 (E_RNA) where: Base-Base interactions energy: -607.076 where: short stacking energy: -261.315 Base-Backbone interact. energy: 0.409 local terms energy: -257.705313 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -80.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -779.684617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.684617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.684617 (E_RNA) where: Base-Base interactions energy: -537.487 where: short stacking energy: -233.381 Base-Backbone interact. energy: -1.076 local terms energy: -241.121900 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -64.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -767.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.579467 (E_RNA) where: Base-Base interactions energy: -526.141 where: short stacking energy: -234.924 Base-Backbone interact. energy: -0.029 local terms energy: -241.408894 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -73.809 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -687.710798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.710798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.710798 (E_RNA) where: Base-Base interactions energy: -460.606 where: short stacking energy: -199.121 Base-Backbone interact. energy: -1.197 local terms energy: -225.908069 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -58.686 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -640.806291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.806291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.806291 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -183.193 Base-Backbone interact. energy: -0.805 local terms energy: -210.496117 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -52.278 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: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -591.892971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.892971 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -150.201 Base-Backbone interact. energy: -2.832 local terms energy: -184.898238 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -543.764274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.764274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.764274 (E_RNA) where: Base-Base interactions energy: -354.718 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.080 local terms energy: -188.966845 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -41.984 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -310.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553215 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.680 local terms energy: -160.474041 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -20.029 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -225.031017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.031017 (E_RNA) where: Base-Base interactions energy: -109.641 where: short stacking energy: -84.435 Base-Backbone interact. energy: -1.992 local terms energy: -113.398143 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -207.906418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.906418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.906418 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -46.836 Base-Backbone interact. energy: -0.530 local terms energy: -159.221553 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -877.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.912102 (E_RNA) where: Base-Base interactions energy: -614.756 where: short stacking energy: -257.651 Base-Backbone interact. energy: -2.285 local terms energy: -260.870645 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -775.383621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.383621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.383621 (E_RNA) where: Base-Base interactions energy: -529.615 where: short stacking energy: -238.391 Base-Backbone interact. energy: -1.422 local terms energy: -244.346540 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -74.587 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: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -766.991894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.991894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.991894 (E_RNA) where: Base-Base interactions energy: -528.552 where: short stacking energy: -224.308 Base-Backbone interact. energy: -1.042 local terms energy: -237.398700 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -702.923857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.923857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.923857 (E_RNA) where: Base-Base interactions energy: -466.772 where: short stacking energy: -216.000 Base-Backbone interact. energy: -1.165 local terms energy: -234.986675 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -36.846 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -688.964849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.964849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.964849 (E_RNA) where: Base-Base interactions energy: -469.205 where: short stacking energy: -194.355 Base-Backbone interact. energy: -1.322 local terms energy: -218.438170 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -629.717630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.717630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.717630 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -184.317 Base-Backbone interact. energy: 0.204 local terms energy: -194.198291 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -552.873648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873648 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -162.987 Base-Backbone interact. energy: -1.217 local terms energy: -197.628445 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -229.845430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.845430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.845430 (E_RNA) where: Base-Base interactions energy: -84.933 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.603 local terms energy: -144.310039 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -12.519 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -286.403505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.403505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403505 (E_RNA) where: Base-Base interactions energy: -146.488 where: short stacking energy: -103.645 Base-Backbone interact. energy: 1.685 local terms energy: -141.599918 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -196.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.212637 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.279 local terms energy: -145.047058 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: 8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -875.983853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.983853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.983853 (E_RNA) where: Base-Base interactions energy: -616.103 where: short stacking energy: -258.839 Base-Backbone interact. energy: 1.958 local terms energy: -261.838475 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -78.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -786.882940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.882940 (E_RNA) where: Base-Base interactions energy: -535.463 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.954 local terms energy: -249.466311 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -38.155 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -766.142728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.142728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.142728 (E_RNA) where: Base-Base interactions energy: -536.860 where: short stacking energy: -227.196 Base-Backbone interact. energy: 2.005 local terms energy: -231.287720 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -694.404275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.404275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.404275 (E_RNA) where: Base-Base interactions energy: -471.663 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.340 local terms energy: -222.401252 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -56.268 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: 146 Temperature: 1.100000 Total energy: -685.362074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.362074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.362074 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -206.079 Base-Backbone interact. energy: -1.514 local terms energy: -238.692913 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -62.292 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -645.281919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.281919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.281919 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.398 local terms energy: -199.114525 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -35.651 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -580.459042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459042 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.190 local terms energy: -209.164109 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -38.717 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -234.606918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.606918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.606918 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -71.681 Base-Backbone interact. energy: -1.256 local terms energy: -142.915085 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -283.449181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.449181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.449181 (E_RNA) where: Base-Base interactions energy: -136.380 where: short stacking energy: -88.188 Base-Backbone interact. energy: -1.575 local terms energy: -145.494059 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -203.796085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.796085 (E_RNA) where: Base-Base interactions energy: -72.420 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.267 local terms energy: -131.109312 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: 5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -874.183104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.183104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.183104 (E_RNA) where: Base-Base interactions energy: -609.287 where: short stacking energy: -254.941 Base-Backbone interact. energy: -1.068 local terms energy: -263.827829 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -77.465 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -776.190331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.190331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.190331 (E_RNA) where: Base-Base interactions energy: -528.020 where: short stacking energy: -226.870 Base-Backbone interact. energy: -0.393 local terms energy: -247.776699 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -61.639 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -792.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.624655 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -233.001 Base-Backbone interact. energy: -0.416 local terms energy: -263.523796 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -72.999 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -691.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.384082 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -205.360 Base-Backbone interact. energy: -0.929 local terms energy: -240.905483 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -686.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.236398 (E_RNA) where: Base-Base interactions energy: -458.345 where: short stacking energy: -208.865 Base-Backbone interact. energy: 0.632 local terms energy: -228.523354 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -59.172 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: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -639.222539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.222539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.222539 (E_RNA) where: Base-Base interactions energy: -433.613 where: short stacking energy: -173.467 Base-Backbone interact. energy: -0.490 local terms energy: -205.119717 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -43.794 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -579.148772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148772 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -183.883 Base-Backbone interact. energy: 0.573 local terms energy: -197.788793 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -305.219739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.219739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.219739 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -94.142 Base-Backbone interact. energy: -0.630 local terms energy: -151.800479 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -16.541 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -260.792693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.792693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.792693 (E_RNA) where: Base-Base interactions energy: -130.475 where: short stacking energy: -83.140 Base-Backbone interact. energy: -1.064 local terms energy: -129.253587 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -5.567 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -204.391058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.391058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391058 (E_RNA) where: Base-Base interactions energy: -78.274 where: short stacking energy: -76.351 Base-Backbone interact. energy: 2.445 local terms energy: -128.561828 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: 8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -880.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.635707 (E_RNA) where: Base-Base interactions energy: -610.075 where: short stacking energy: -258.568 Base-Backbone interact. energy: -1.059 local terms energy: -269.501392 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -79.721 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -786.965073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.965073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.965073 (E_RNA) where: Base-Base interactions energy: -528.753 where: short stacking energy: -228.088 Base-Backbone interact. energy: -1.749 local terms energy: -256.463155 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -790.695569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.695569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.695569 (E_RNA) where: Base-Base interactions energy: -547.090 where: short stacking energy: -233.601 Base-Backbone interact. energy: -0.098 local terms energy: -243.507485 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -665.613143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.613143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.613143 (E_RNA) where: Base-Base interactions energy: -444.150 where: short stacking energy: -203.077 Base-Backbone interact. energy: -0.421 local terms energy: -221.041614 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -666.695535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.695535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.695535 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -210.088 Base-Backbone interact. energy: -0.662 local terms energy: -215.275219 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -55.521 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -656.600510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.600510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.600510 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -185.186 Base-Backbone interact. energy: 0.943 local terms energy: -211.184476 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -547.273529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273529 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -160.924 Base-Backbone interact. energy: 3.970 local terms energy: -185.066505 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -43.661 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -288.725036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725036 (E_RNA) where: Base-Base interactions energy: -137.975 where: short stacking energy: -90.325 Base-Backbone interact. energy: 2.509 local terms energy: -153.258973 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -15.819 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -286.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806438 (E_RNA) where: Base-Base interactions energy: -139.200 where: short stacking energy: -86.942 Base-Backbone interact. energy: 0.480 local terms energy: -148.086135 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -207.057891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.057891 (E_RNA) where: Base-Base interactions energy: -74.088 where: short stacking energy: -72.100 Base-Backbone interact. energy: 1.992 local terms energy: -134.961783 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -1.963 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -872.432420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.432420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.432420 (E_RNA) where: Base-Base interactions energy: -613.073 where: short stacking energy: -258.069 Base-Backbone interact. energy: -0.732 local terms energy: -258.626878 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -78.093 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -790.045226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.045226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.045226 (E_RNA) where: Base-Base interactions energy: -543.024 where: short stacking energy: -239.934 Base-Backbone interact. energy: -1.046 local terms energy: -245.975233 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -73.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -763.020987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020987 (E_RNA) where: Base-Base interactions energy: -526.499 where: short stacking energy: -216.323 Base-Backbone interact. energy: -1.444 local terms energy: -235.077614 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -62.002 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -680.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.006379 (E_RNA) where: Base-Base interactions energy: -465.950 where: short stacking energy: -187.623 Base-Backbone interact. energy: 0.235 local terms energy: -214.291285 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -54.838 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -660.621557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.621557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.621557 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.252 local terms energy: -214.683347 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -635.010786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.010786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.010786 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -169.686 Base-Backbone interact. energy: -1.321 local terms energy: -204.300527 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -42.262 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -638.319409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.319409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.319409 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -195.544 Base-Backbone interact. energy: 0.280 local terms energy: -203.668998 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -56.037 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -292.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191781 (E_RNA) where: Base-Base interactions energy: -141.267 where: short stacking energy: -98.348 Base-Backbone interact. energy: -1.056 local terms energy: -149.868077 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -6.140 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -355.136882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.136882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136882 (E_RNA) where: Base-Base interactions energy: -207.510 where: short stacking energy: -107.714 Base-Backbone interact. energy: 1.247 local terms energy: -148.873942 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -15.509 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -207.900791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.900791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900791 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -77.949 Base-Backbone interact. energy: 1.201 local terms energy: -112.654385 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -867.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.081318 (E_RNA) where: Base-Base interactions energy: -609.027 where: short stacking energy: -254.992 Base-Backbone interact. energy: -2.473 local terms energy: -255.581256 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -78.058 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -792.778496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.778496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.778496 (E_RNA) where: Base-Base interactions energy: -552.850 where: short stacking energy: -245.955 Base-Backbone interact. energy: -0.348 local terms energy: -239.580673 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -760.152604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.152604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.152604 (E_RNA) where: Base-Base interactions energy: -527.686 where: short stacking energy: -222.334 Base-Backbone interact. energy: -1.954 local terms energy: -230.512866 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -66.931 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: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -685.980318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.980318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.980318 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -196.305 Base-Backbone interact. energy: -0.321 local terms energy: -234.517953 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -52.262 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -666.848114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.848114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.848114 (E_RNA) where: Base-Base interactions energy: -440.912 where: short stacking energy: -205.165 Base-Backbone interact. energy: -0.282 local terms energy: -225.653978 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -60.920 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -619.856104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.856104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.856104 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -183.340 Base-Backbone interact. energy: -0.194 local terms energy: -187.585584 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -648.392900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.392900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.392900 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.546 local terms energy: -208.886195 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -54.821 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -297.945363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.945363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.945363 (E_RNA) where: Base-Base interactions energy: -151.641 where: short stacking energy: -80.708 Base-Backbone interact. energy: 3.191 local terms energy: -149.495067 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.298 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -323.905339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.905339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.905339 (E_RNA) where: Base-Base interactions energy: -178.870 where: short stacking energy: -94.427 Base-Backbone interact. energy: 6.532 local terms energy: -151.568214 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -8.313 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -210.075830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.075830 (E_RNA) where: Base-Base interactions energy: -83.481 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.169 local terms energy: -126.426293 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -872.906456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.906456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.906456 (E_RNA) where: Base-Base interactions energy: -615.068 where: short stacking energy: -257.876 Base-Backbone interact. energy: -2.435 local terms energy: -255.403635 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -78.267 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -778.226564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.226564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.226564 (E_RNA) where: Base-Base interactions energy: -545.598 where: short stacking energy: -254.715 Base-Backbone interact. energy: -0.292 local terms energy: -232.336629 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -67.550 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -733.374089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.374089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.374089 (E_RNA) where: Base-Base interactions energy: -511.485 where: short stacking energy: -220.247 Base-Backbone interact. energy: -0.020 local terms energy: -221.869199 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -680.341568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.341568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.341568 (E_RNA) where: Base-Base interactions energy: -449.933 where: short stacking energy: -192.740 Base-Backbone interact. energy: -0.733 local terms energy: -229.676357 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -59.836 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -669.029558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.029558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.029558 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.430 local terms energy: -223.694600 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -54.598 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -657.775249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.775249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.775249 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -193.651 Base-Backbone interact. energy: -0.303 local terms energy: -209.154426 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -54.864 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -566.988644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988644 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.299 local terms energy: -187.145078 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -322.013721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013721 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.920 local terms energy: -147.774076 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -306.019540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.019540 (E_RNA) where: Base-Base interactions energy: -166.450 where: short stacking energy: -88.676 Base-Backbone interact. energy: -1.112 local terms energy: -138.457889 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -6.864 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -213.153111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153111 (E_RNA) where: Base-Base interactions energy: -72.087 where: short stacking energy: -65.681 Base-Backbone interact. energy: 0.541 local terms energy: -141.607317 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -880.993865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.993865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.993865 (E_RNA) where: Base-Base interactions energy: -620.098 where: short stacking energy: -266.450 Base-Backbone interact. energy: -0.808 local terms energy: -260.088061 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -76.267 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -774.432652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.432652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.432652 (E_RNA) where: Base-Base interactions energy: -531.718 where: short stacking energy: -217.777 Base-Backbone interact. energy: -0.767 local terms energy: -241.947517 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -63.799 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: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -742.669451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.669451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.669451 (E_RNA) where: Base-Base interactions energy: -510.455 where: short stacking energy: -227.894 Base-Backbone interact. energy: -0.928 local terms energy: -231.286550 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -59.581 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -699.964803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.964803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.964803 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -219.461 Base-Backbone interact. energy: 0.874 local terms energy: -241.349928 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -675.908647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.908647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.908647 (E_RNA) where: Base-Base interactions energy: -467.846 where: short stacking energy: -208.852 Base-Backbone interact. energy: -0.434 local terms energy: -207.629112 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.450 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: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -665.476498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.476498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.476498 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -181.664 Base-Backbone interact. energy: -0.530 local terms energy: -228.905697 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -543.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.495659 (E_RNA) where: Base-Base interactions energy: -369.278 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.335 local terms energy: -173.881893 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -31.907 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: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -307.341547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.341547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341547 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -86.700 Base-Backbone interact. energy: -1.804 local terms energy: -161.082645 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -16.414 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -340.024848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.024848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.024848 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -88.732 Base-Backbone interact. energy: -1.474 local terms energy: -175.506018 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -205.402208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.402208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.402208 (E_RNA) where: Base-Base interactions energy: -78.836 where: short stacking energy: -68.267 Base-Backbone interact. energy: 2.212 local terms energy: -128.778077 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -879.730158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.730158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.730158 (E_RNA) where: Base-Base interactions energy: -627.405 where: short stacking energy: -269.818 Base-Backbone interact. energy: 1.492 local terms energy: -253.817428 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -76.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -782.343727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.343727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.343727 (E_RNA) where: Base-Base interactions energy: -543.074 where: short stacking energy: -230.794 Base-Backbone interact. energy: -1.042 local terms energy: -238.227348 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -65.595 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -743.786538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.786538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.786538 (E_RNA) where: Base-Base interactions energy: -504.519 where: short stacking energy: -218.134 Base-Backbone interact. energy: -0.751 local terms energy: -238.517135 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -60.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -666.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.219119 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -193.424 Base-Backbone interact. energy: -0.638 local terms energy: -239.462133 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -62.326 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -667.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.385531 (E_RNA) where: Base-Base interactions energy: -464.971 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.796 local terms energy: -201.618668 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -688.449093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.449093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.449093 (E_RNA) where: Base-Base interactions energy: -458.938 where: short stacking energy: -203.158 Base-Backbone interact. energy: -0.084 local terms energy: -229.426658 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -532.429115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429115 (E_RNA) where: Base-Base interactions energy: -358.426 where: short stacking energy: -165.397 Base-Backbone interact. energy: 1.529 local terms energy: -175.531799 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -33.752 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -437.035670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.035670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.035670 (E_RNA) where: Base-Base interactions energy: -263.841 where: short stacking energy: -115.532 Base-Backbone interact. energy: -1.232 local terms energy: -171.963283 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -281.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.946801 (E_RNA) where: Base-Base interactions energy: -147.929 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.650 local terms energy: -133.367954 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -214.382130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.382130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.382130 (E_RNA) where: Base-Base interactions energy: -84.172 where: short stacking energy: -73.638 Base-Backbone interact. energy: 3.209 local terms energy: -133.418965 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -7.643 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -871.819149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.819149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.819149 (E_RNA) where: Base-Base interactions energy: -615.123 where: short stacking energy: -255.133 Base-Backbone interact. energy: -0.697 local terms energy: -255.998654 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -770.338302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.338302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.338302 (E_RNA) where: Base-Base interactions energy: -521.284 where: short stacking energy: -239.399 Base-Backbone interact. energy: -0.292 local terms energy: -248.761492 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -760.858822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.858822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.858822 (E_RNA) where: Base-Base interactions energy: -526.431 where: short stacking energy: -235.362 Base-Backbone interact. energy: 1.082 local terms energy: -235.510131 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -64.260 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -637.339560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.339560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.339560 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -207.518 Base-Backbone interact. energy: -0.203 local terms energy: -215.272047 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -673.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.739931 (E_RNA) where: Base-Base interactions energy: -466.584 where: short stacking energy: -197.226 Base-Backbone interact. energy: -0.674 local terms energy: -206.482091 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -53.870 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -635.494502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.494502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.494502 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -190.870 Base-Backbone interact. energy: -0.678 local terms energy: -186.684841 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -39.887 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -582.456809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456809 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -165.263 Base-Backbone interact. energy: -1.165 local terms energy: -176.589398 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -458.447249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.447249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447249 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -134.560 Base-Backbone interact. energy: -1.508 local terms energy: -168.438333 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -36.548 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -296.502825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.502825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502825 (E_RNA) where: Base-Base interactions energy: -154.367 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.945 local terms energy: -141.191614 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -7.968 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: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -225.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.608784 (E_RNA) where: Base-Base interactions energy: -81.654 where: short stacking energy: -73.382 Base-Backbone interact. energy: 1.130 local terms energy: -145.084829 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -3.581 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -865.808324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.808324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.808324 (E_RNA) where: Base-Base interactions energy: -598.760 where: short stacking energy: -255.286 Base-Backbone interact. energy: -0.736 local terms energy: -266.312574 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -79.050 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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -778.621575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.621575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.621575 (E_RNA) where: Base-Base interactions energy: -538.048 where: short stacking energy: -243.616 Base-Backbone interact. energy: 0.990 local terms energy: -241.563984 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -37.268 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: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -755.815983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.815983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815983 (E_RNA) where: Base-Base interactions energy: -532.906 where: short stacking energy: -217.476 Base-Backbone interact. energy: -0.774 local terms energy: -222.135712 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -61.622 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: 155 Temperature: 1.050000 Total energy: -705.508066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.508066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.508066 (E_RNA) where: Base-Base interactions energy: -474.607 where: short stacking energy: -224.398 Base-Backbone interact. energy: -0.308 local terms energy: -230.592716 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -30.460 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -631.193111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.193111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.193111 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -201.106 Base-Backbone interact. energy: -0.922 local terms energy: -215.478526 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -27.081 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -650.313947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.313947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.313947 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -184.150 Base-Backbone interact. energy: -1.278 local terms energy: -202.575087 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -584.561298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561298 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -185.912 Base-Backbone interact. energy: -0.278 local terms energy: -177.032120 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.838 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: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -419.620709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620709 (E_RNA) where: Base-Base interactions energy: -250.944 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.953 local terms energy: -167.723668 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -33.177 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -289.286931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.286931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.286931 (E_RNA) where: Base-Base interactions energy: -153.477 where: short stacking energy: -82.776 Base-Backbone interact. energy: 0.362 local terms energy: -136.172259 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: 10.515 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -210.441323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441323 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -77.586 Base-Backbone interact. energy: 0.686 local terms energy: -122.055223 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: 0.773 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -874.859848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.859848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.859848 (E_RNA) where: Base-Base interactions energy: -607.133 where: short stacking energy: -258.667 Base-Backbone interact. energy: 2.338 local terms energy: -270.065244 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -79.110 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -773.988602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.988602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.988602 (E_RNA) where: Base-Base interactions energy: -540.157 where: short stacking energy: -239.061 Base-Backbone interact. energy: -0.136 local terms energy: -233.695702 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -66.620 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -769.735706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.735706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.735706 (E_RNA) where: Base-Base interactions energy: -525.800 where: short stacking energy: -228.161 Base-Backbone interact. energy: -0.205 local terms energy: -243.730682 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -712.383670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.383670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.383670 (E_RNA) where: Base-Base interactions energy: -479.951 where: short stacking energy: -222.888 Base-Backbone interact. energy: -0.351 local terms energy: -232.081687 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -61.602 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -679.208166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.208166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.208166 (E_RNA) where: Base-Base interactions energy: -466.701 where: short stacking energy: -201.524 Base-Backbone interact. energy: -0.687 local terms energy: -211.820795 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -53.421 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -620.128044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.128044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.128044 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -182.428 Base-Backbone interact. energy: -0.864 local terms energy: -212.313947 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -53.794 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -568.668823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668823 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.571 local terms energy: -185.323150 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -454.291607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.291607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.291607 (E_RNA) where: Base-Base interactions energy: -279.996 where: short stacking energy: -120.324 Base-Backbone interact. energy: -1.142 local terms energy: -173.153992 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -21.503 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -317.328858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.328858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328858 (E_RNA) where: Base-Base interactions energy: -154.890 where: short stacking energy: -75.208 Base-Backbone interact. energy: 0.618 local terms energy: -163.057192 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -13.031 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -218.138972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.138972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.138972 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -64.350 Base-Backbone interact. energy: -0.614 local terms energy: -140.281444 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: 5.568 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -875.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.974182 (E_RNA) where: Base-Base interactions energy: -611.060 where: short stacking energy: -259.306 Base-Backbone interact. energy: -1.343 local terms energy: -263.570933 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -81.872 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: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -789.359214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.359214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.359214 (E_RNA) where: Base-Base interactions energy: -556.769 where: short stacking energy: -240.988 Base-Backbone interact. energy: -0.782 local terms energy: -231.808227 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -774.715510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.715510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.715510 (E_RNA) where: Base-Base interactions energy: -529.205 where: short stacking energy: -224.188 Base-Backbone interact. energy: 0.978 local terms energy: -246.488497 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -65.043 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -700.799905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.799905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.799905 (E_RNA) where: Base-Base interactions energy: -455.759 where: short stacking energy: -212.215 Base-Backbone interact. energy: -0.566 local terms energy: -244.475149 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -683.550053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.550053 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -205.880 Base-Backbone interact. energy: -0.407 local terms energy: -223.065280 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -59.952 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -619.772168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.772168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.772168 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -178.147 Base-Backbone interact. energy: 4.279 local terms energy: -189.271781 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -36.050 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: 157 Temperature: 1.200000 Total energy: -596.939445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939445 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -182.483 Base-Backbone interact. energy: -0.375 local terms energy: -193.519321 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -491.820508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820508 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -136.263 Base-Backbone interact. energy: -1.293 local terms energy: -177.093537 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -28.888 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -299.768482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.768482 (E_RNA) where: Base-Base interactions energy: -178.691 where: short stacking energy: -87.358 Base-Backbone interact. energy: -2.345 local terms energy: -118.732025 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -202.955972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.955972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.955972 (E_RNA) where: Base-Base interactions energy: -76.703 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.671 local terms energy: -125.582228 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -883.932360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.932360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.932360 (E_RNA) where: Base-Base interactions energy: -619.015 where: short stacking energy: -258.717 Base-Backbone interact. energy: -0.348 local terms energy: -264.569492 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -74.287 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -790.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.395227 (E_RNA) where: Base-Base interactions energy: -544.459 where: short stacking energy: -233.348 Base-Backbone interact. energy: -1.373 local terms energy: -244.562495 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -765.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.362718 (E_RNA) where: Base-Base interactions energy: -516.967 where: short stacking energy: -248.803 Base-Backbone interact. energy: -0.707 local terms energy: -247.689522 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -75.053 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -700.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.362981 (E_RNA) where: Base-Base interactions energy: -473.844 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.567 local terms energy: -225.951864 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -693.708019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.708019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.708019 (E_RNA) where: Base-Base interactions energy: -485.731 where: short stacking energy: -212.189 Base-Backbone interact. energy: 1.476 local terms energy: -209.452851 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -633.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.284202 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.410 local terms energy: -199.324203 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -601.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096426 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -189.400 Base-Backbone interact. energy: 0.178 local terms energy: -213.950611 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -518.162446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162446 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -151.545 Base-Backbone interact. energy: 0.061 local terms energy: -169.048812 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -28.963 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -289.591228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.591228 (E_RNA) where: Base-Base interactions energy: -154.979 where: short stacking energy: -77.623 Base-Backbone interact. energy: -1.724 local terms energy: -132.888076 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: 2.901 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -203.729748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.729748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.729748 (E_RNA) where: Base-Base interactions energy: -78.390 where: short stacking energy: -54.808 Base-Backbone interact. energy: 1.005 local terms energy: -126.344479 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: 10.474 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -863.950752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.950752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.950752 (E_RNA) where: Base-Base interactions energy: -614.577 where: short stacking energy: -253.918 Base-Backbone interact. energy: 1.135 local terms energy: -250.508805 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -78.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -803.527567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.527567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.527567 (E_RNA) where: Base-Base interactions energy: -557.109 where: short stacking energy: -237.462 Base-Backbone interact. energy: -0.468 local terms energy: -245.950463 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -797.691155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.691155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.691155 (E_RNA) where: Base-Base interactions energy: -541.820 where: short stacking energy: -249.221 Base-Backbone interact. energy: -0.466 local terms energy: -255.405183 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -70.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -694.403058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.403058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.403058 (E_RNA) where: Base-Base interactions energy: -469.810 where: short stacking energy: -209.511 Base-Backbone interact. energy: -0.201 local terms energy: -224.391938 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -55.779 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -686.287336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.287336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.287336 (E_RNA) where: Base-Base interactions energy: -462.865 where: short stacking energy: -221.525 Base-Backbone interact. energy: -0.336 local terms energy: -223.086557 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.912476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912476 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -182.462 Base-Backbone interact. energy: -0.216 local terms energy: -205.083283 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -37.871 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: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -625.317817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.317817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.317817 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.474 local terms energy: -197.139475 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.494 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: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -518.229683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.229683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229683 (E_RNA) where: Base-Base interactions energy: -339.027 where: short stacking energy: -140.004 Base-Backbone interact. energy: 1.198 local terms energy: -180.399852 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -287.286666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.286666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.286666 (E_RNA) where: Base-Base interactions energy: -131.752 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.581 local terms energy: -154.954448 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -2.780 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: 159 Temperature: 1.350000 Total energy: -233.532415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.532415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.532415 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.722 local terms energy: -151.756339 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -6.512 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -871.211438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.211438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.211438 (E_RNA) where: Base-Base interactions energy: -612.269 where: short stacking energy: -259.263 Base-Backbone interact. energy: -0.347 local terms energy: -258.595682 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -38.632 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -802.716361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.716361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.716361 (E_RNA) where: Base-Base interactions energy: -565.082 where: short stacking energy: -249.136 Base-Backbone interact. energy: -0.073 local terms energy: -237.561632 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -75.261 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -752.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.933360 (E_RNA) where: Base-Base interactions energy: -493.556 where: short stacking energy: -228.346 Base-Backbone interact. energy: -0.184 local terms energy: -259.193854 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -68.550 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: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -670.305224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.305224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.305224 (E_RNA) where: Base-Base interactions energy: -439.391 where: short stacking energy: -198.358 Base-Backbone interact. energy: -0.825 local terms energy: -230.089732 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -51.826 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -702.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.351701 (E_RNA) where: Base-Base interactions energy: -478.624 where: short stacking energy: -213.371 Base-Backbone interact. energy: 0.055 local terms energy: -223.782496 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -30.405 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -648.777581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.777581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.777581 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -191.107 Base-Backbone interact. energy: 0.059 local terms energy: -219.730478 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -59.255 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -602.825823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.825823 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -164.422 Base-Backbone interact. energy: 0.124 local terms energy: -186.620876 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -37.900 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.577879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.577879 (E_RNA) where: Base-Base interactions energy: -323.171 where: short stacking energy: -140.022 Base-Backbone interact. energy: 0.268 local terms energy: -176.675291 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -236.724125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.724125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.724125 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -69.459 Base-Backbone interact. energy: 0.561 local terms energy: -135.359000 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -279.032848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.032848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.032848 (E_RNA) where: Base-Base interactions energy: -125.807 where: short stacking energy: -71.500 Base-Backbone interact. energy: 0.367 local terms energy: -153.593238 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: 2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -873.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.674161 (E_RNA) where: Base-Base interactions energy: -608.821 where: short stacking energy: -259.220 Base-Backbone interact. energy: -1.458 local terms energy: -263.394799 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -795.006333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.006333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.006333 (E_RNA) where: Base-Base interactions energy: -558.916 where: short stacking energy: -234.600 Base-Backbone interact. energy: -0.959 local terms energy: -235.130934 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -65.383 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -774.489680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.489680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.489680 (E_RNA) where: Base-Base interactions energy: -524.838 where: short stacking energy: -232.653 Base-Backbone interact. energy: -0.791 local terms energy: -248.860667 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -705.614666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.614666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.614666 (E_RNA) where: Base-Base interactions energy: -482.057 where: short stacking energy: -220.760 Base-Backbone interact. energy: -0.222 local terms energy: -223.335339 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -59.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -697.424833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.424833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.424833 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -209.777 Base-Backbone interact. energy: -2.861 local terms energy: -212.227769 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -658.628887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.628887 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -206.688 Base-Backbone interact. energy: -0.351 local terms energy: -216.468845 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -57.159 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -636.816437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.816437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.816437 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -179.786 Base-Backbone interact. energy: 2.095 local terms energy: -191.948913 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -495.916100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.916100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916100 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -156.621 Base-Backbone interact. energy: 7.609 local terms energy: -190.552073 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -25.126 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -219.601830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.601830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601830 (E_RNA) where: Base-Base interactions energy: -102.159 where: short stacking energy: -70.546 Base-Backbone interact. energy: 2.508 local terms energy: -119.951243 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -270.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.986448 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -73.830 Base-Backbone interact. energy: 0.053 local terms energy: -130.508206 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -3.681 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -873.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.052479 (E_RNA) where: Base-Base interactions energy: -607.421 where: short stacking energy: -259.048 Base-Backbone interact. energy: -0.985 local terms energy: -264.646259 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -76.924 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -792.692408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.692408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.692408 (E_RNA) where: Base-Base interactions energy: -550.341 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.058 local terms energy: -242.292850 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -63.888 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: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -795.052672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.052672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.052672 (E_RNA) where: Base-Base interactions energy: -530.480 where: short stacking energy: -237.048 Base-Backbone interact. energy: -0.879 local terms energy: -263.693851 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -73.197 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -699.942732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.942732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.942732 (E_RNA) where: Base-Base interactions energy: -468.546 where: short stacking energy: -205.426 Base-Backbone interact. energy: -0.517 local terms energy: -230.879894 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -52.174 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -683.384992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.384992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384992 (E_RNA) where: Base-Base interactions energy: -471.364 where: short stacking energy: -202.546 Base-Backbone interact. energy: -0.490 local terms energy: -211.531412 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -640.737058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.737058 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -191.298 Base-Backbone interact. energy: 0.362 local terms energy: -217.209071 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -631.315892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.315892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.315892 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -185.640 Base-Backbone interact. energy: -1.167 local terms energy: -192.268795 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -463.484894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.484894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.484894 (E_RNA) where: Base-Base interactions energy: -316.912 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.498 local terms energy: -146.074990 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -16.746 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -283.236176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.236176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.236176 (E_RNA) where: Base-Base interactions energy: -127.051 where: short stacking energy: -75.444 Base-Backbone interact. energy: -0.075 local terms energy: -156.109667 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -208.441262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.441262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441262 (E_RNA) where: Base-Base interactions energy: -59.719 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.912 local terms energy: -149.634404 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -863.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.448675 (E_RNA) where: Base-Base interactions energy: -605.471 where: short stacking energy: -254.350 Base-Backbone interact. energy: -0.940 local terms energy: -257.037520 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -78.058 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -771.896608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.896608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.896608 (E_RNA) where: Base-Base interactions energy: -524.991 where: short stacking energy: -217.074 Base-Backbone interact. energy: -1.251 local terms energy: -245.654647 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -64.319 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -770.542745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.542745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.542745 (E_RNA) where: Base-Base interactions energy: -518.620 where: short stacking energy: -226.228 Base-Backbone interact. energy: -0.607 local terms energy: -251.315385 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -70.840 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -706.128043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.128043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.128043 (E_RNA) where: Base-Base interactions energy: -479.689 where: short stacking energy: -209.632 Base-Backbone interact. energy: -1.557 local terms energy: -224.881411 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -58.257 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -681.847795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.847795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.847795 (E_RNA) where: Base-Base interactions energy: -471.526 where: short stacking energy: -198.321 Base-Backbone interact. energy: -0.035 local terms energy: -210.286919 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -51.568 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -650.570119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.570119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.570119 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -192.104 Base-Backbone interact. energy: -1.187 local terms energy: -216.690802 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -52.582 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -638.152700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.152700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.152700 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.454 local terms energy: -202.034143 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -36.022 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -500.105949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.105949 (E_RNA) where: Base-Base interactions energy: -345.468 where: short stacking energy: -149.436 Base-Backbone interact. energy: -2.263 local terms energy: -152.375411 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -299.916322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.916322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916322 (E_RNA) where: Base-Base interactions energy: -158.694 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.546 local terms energy: -140.676967 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -1.874 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -225.994353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.994353 (E_RNA) where: Base-Base interactions energy: -93.711 where: short stacking energy: -81.632 Base-Backbone interact. energy: -1.450 local terms energy: -130.834098 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -7.425 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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -869.664352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.664352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.664352 (E_RNA) where: Base-Base interactions energy: -601.675 where: short stacking energy: -250.776 Base-Backbone interact. energy: -1.155 local terms energy: -266.834536 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -789.321200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.321200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.321200 (E_RNA) where: Base-Base interactions energy: -539.721 where: short stacking energy: -239.300 Base-Backbone interact. energy: -0.513 local terms energy: -249.087476 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -752.302073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.302073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.302073 (E_RNA) where: Base-Base interactions energy: -520.770 where: short stacking energy: -210.883 Base-Backbone interact. energy: 0.261 local terms energy: -231.793564 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -682.972650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.972650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.972650 (E_RNA) where: Base-Base interactions energy: -463.539 where: short stacking energy: -201.520 Base-Backbone interact. energy: -1.305 local terms energy: -218.128157 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -655.332447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.332447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.332447 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -192.545 Base-Backbone interact. energy: -0.702 local terms energy: -214.472567 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -26.160 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -653.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.018756 (E_RNA) where: Base-Base interactions energy: -450.181 where: short stacking energy: -182.270 Base-Backbone interact. energy: -1.199 local terms energy: -201.639189 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -608.528312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528312 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.087 local terms energy: -182.630352 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -515.894706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.894706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.894706 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -145.755 Base-Backbone interact. energy: -1.077 local terms energy: -173.918514 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -22.509 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -294.250465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.250465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.250465 (E_RNA) where: Base-Base interactions energy: -156.961 where: short stacking energy: -79.002 Base-Backbone interact. energy: -1.174 local terms energy: -136.115947 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -215.038587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.038587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038587 (E_RNA) where: Base-Base interactions energy: -97.535 where: short stacking energy: -71.251 Base-Backbone interact. energy: -1.348 local terms energy: -116.155324 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -873.593020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.593020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.593020 (E_RNA) where: Base-Base interactions energy: -605.622 where: short stacking energy: -252.467 Base-Backbone interact. energy: -0.851 local terms energy: -267.119561 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -78.017 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -801.996261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.996261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.996261 (E_RNA) where: Base-Base interactions energy: -544.200 where: short stacking energy: -249.511 Base-Backbone interact. energy: -0.838 local terms energy: -256.958400 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -78.479 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -756.849683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.849683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.849683 (E_RNA) where: Base-Base interactions energy: -523.426 where: short stacking energy: -221.538 Base-Backbone interact. energy: -0.180 local terms energy: -233.243527 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -58.934 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -708.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.948621 (E_RNA) where: Base-Base interactions energy: -487.988 where: short stacking energy: -210.080 Base-Backbone interact. energy: -0.708 local terms energy: -220.252832 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -27.327 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -661.102892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.102892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.102892 (E_RNA) where: Base-Base interactions energy: -448.673 where: short stacking energy: -205.460 Base-Backbone interact. energy: -0.247 local terms energy: -212.182740 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -51.013 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -654.458027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.458027 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -183.570 Base-Backbone interact. energy: -0.492 local terms energy: -217.429221 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -43.969 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -633.504246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.504246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.504246 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.649 local terms energy: -194.905534 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -43.020 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -485.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.007080 (E_RNA) where: Base-Base interactions energy: -324.492 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.567 local terms energy: -159.948143 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -299.779546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.779546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.779546 (E_RNA) where: Base-Base interactions energy: -153.613 where: short stacking energy: -72.146 Base-Backbone interact. energy: 0.999 local terms energy: -147.166149 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -206.447233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.447233 (E_RNA) where: Base-Base interactions energy: -75.208 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.282 local terms energy: -130.957033 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: 4.697 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -879.786401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.786401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.786401 (E_RNA) where: Base-Base interactions energy: -614.583 where: short stacking energy: -260.623 Base-Backbone interact. energy: 0.747 local terms energy: -265.949982 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -77.629 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -779.991487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.991487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.991487 (E_RNA) where: Base-Base interactions energy: -540.720 where: short stacking energy: -225.647 Base-Backbone interact. energy: 0.804 local terms energy: -240.075973 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -70.791 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -766.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.342712 (E_RNA) where: Base-Base interactions energy: -532.458 where: short stacking energy: -233.041 Base-Backbone interact. energy: -0.313 local terms energy: -233.571740 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -66.697 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -711.943434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.943434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.943434 (E_RNA) where: Base-Base interactions energy: -498.187 where: short stacking energy: -213.274 Base-Backbone interact. energy: 1.873 local terms energy: -215.630325 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -699.455723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.455723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.455723 (E_RNA) where: Base-Base interactions energy: -487.667 where: short stacking energy: -210.215 Base-Backbone interact. energy: -0.782 local terms energy: -211.006596 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -665.385264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.385264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.385264 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -188.793 Base-Backbone interact. energy: -1.322 local terms energy: -215.698988 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -625.910142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.910142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.910142 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -181.360 Base-Backbone interact. energy: -0.561 local terms energy: -198.969479 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -44.916 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -519.209189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209189 (E_RNA) where: Base-Base interactions energy: -367.489 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.239 local terms energy: -151.481162 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -24.057 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: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -304.326646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.326646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.326646 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -88.479 Base-Backbone interact. energy: 1.170 local terms energy: -154.870621 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -12.893 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -238.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.113419 (E_RNA) where: Base-Base interactions energy: -101.953 where: short stacking energy: -92.698 Base-Backbone interact. energy: 0.134 local terms energy: -136.294745 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -881.394234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.394234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.394234 (E_RNA) where: Base-Base interactions energy: -625.180 where: short stacking energy: -266.017 Base-Backbone interact. energy: -2.638 local terms energy: -253.576002 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -75.783 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -788.761204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.761204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.761204 (E_RNA) where: Base-Base interactions energy: -549.492 where: short stacking energy: -240.647 Base-Backbone interact. energy: -0.182 local terms energy: -239.087186 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -74.668 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: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -781.260431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.260431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.260431 (E_RNA) where: Base-Base interactions energy: -544.445 where: short stacking energy: -229.455 Base-Backbone interact. energy: -0.497 local terms energy: -236.317821 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -66.635 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -715.224314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.224314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.224314 (E_RNA) where: Base-Base interactions energy: -496.792 where: short stacking energy: -218.452 Base-Backbone interact. energy: 0.224 local terms energy: -218.656170 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -707.652385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.652385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.652385 (E_RNA) where: Base-Base interactions energy: -478.877 where: short stacking energy: -219.302 Base-Backbone interact. energy: -0.156 local terms energy: -228.619427 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -645.514369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.514369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.514369 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -191.970 Base-Backbone interact. energy: -1.038 local terms energy: -195.390918 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -636.996163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.996163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.996163 (E_RNA) where: Base-Base interactions energy: -456.057 where: short stacking energy: -186.613 Base-Backbone interact. energy: -1.036 local terms energy: -179.904044 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -563.098215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098215 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -185.747 Base-Backbone interact. energy: -0.701 local terms energy: -163.264598 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -327.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.405091 (E_RNA) where: Base-Base interactions energy: -174.736 where: short stacking energy: -91.700 Base-Backbone interact. energy: 6.208 local terms energy: -158.877171 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -205.179675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.179675 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.063 local terms energy: -135.616813 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -890.524421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.524421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.524421 (E_RNA) where: Base-Base interactions energy: -635.304 where: short stacking energy: -260.185 Base-Backbone interact. energy: 0.358 local terms energy: -255.578701 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -70.260 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -775.911288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.911288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.911288 (E_RNA) where: Base-Base interactions energy: -534.802 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.966 local terms energy: -240.142999 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -68.791 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: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -781.158763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.158763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.158763 (E_RNA) where: Base-Base interactions energy: -531.820 where: short stacking energy: -235.904 Base-Backbone interact. energy: 1.120 local terms energy: -250.458961 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -31.252 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: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -714.028599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.028599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.028599 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -217.868 Base-Backbone interact. energy: -0.211 local terms energy: -231.211408 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -62.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -683.726456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.726456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.726456 (E_RNA) where: Base-Base interactions energy: -459.868 where: short stacking energy: -200.180 Base-Backbone interact. energy: -0.249 local terms energy: -223.609304 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -674.901750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.901750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.901750 (E_RNA) where: Base-Base interactions energy: -463.037 where: short stacking energy: -213.013 Base-Backbone interact. energy: -1.408 local terms energy: -210.456530 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -624.746420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.746420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.746420 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -180.253 Base-Backbone interact. energy: 0.086 local terms energy: -193.759864 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -44.785 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: 168 Temperature: 1.250000 Total energy: -516.619650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.619650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619650 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -142.587 Base-Backbone interact. energy: 0.138 local terms energy: -183.997843 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -356.452464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.452464 (E_RNA) where: Base-Base interactions energy: -190.249 where: short stacking energy: -100.629 Base-Backbone interact. energy: -2.204 local terms energy: -163.999469 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -11.284 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -211.186400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.186400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.186400 (E_RNA) where: Base-Base interactions energy: -85.654 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.543 local terms energy: -124.989819 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -884.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.814582 (E_RNA) where: Base-Base interactions energy: -625.565 where: short stacking energy: -262.459 Base-Backbone interact. energy: -1.290 local terms energy: -257.959456 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -77.381 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -793.253890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.253890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.253890 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -233.680 Base-Backbone interact. energy: -0.010 local terms energy: -248.626243 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -789.258637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.258637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.258637 (E_RNA) where: Base-Base interactions energy: -547.800 where: short stacking energy: -252.534 Base-Backbone interact. energy: -1.133 local terms energy: -240.325046 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -67.316 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: 169 Temperature: 1.050000 Total energy: -693.830334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.830334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.830334 (E_RNA) where: Base-Base interactions energy: -486.261 where: short stacking energy: -206.193 Base-Backbone interact. energy: -0.716 local terms energy: -206.853412 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -700.849316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.849316 (E_RNA) where: Base-Base interactions energy: -476.172 where: short stacking energy: -211.584 Base-Backbone interact. energy: -0.436 local terms energy: -224.240432 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -66.755 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -601.625706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625706 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.739 local terms energy: -174.689101 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -35.637 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -635.490094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.490094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.490094 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -185.666 Base-Backbone interact. energy: -0.816 local terms energy: -212.820412 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -54.186 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -561.979562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979562 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -170.182 Base-Backbone interact. energy: -2.603 local terms energy: -181.867193 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -37.638 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: 169 Temperature: 1.300000 Total energy: -345.952760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952760 (E_RNA) where: Base-Base interactions energy: -190.656 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.870 local terms energy: -154.427259 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -7.937 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -207.316004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.316004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.316004 (E_RNA) where: Base-Base interactions energy: -74.339 where: short stacking energy: -67.712 Base-Backbone interact. energy: -0.648 local terms energy: -132.329632 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: 5.269 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -865.098097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.098097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.098097 (E_RNA) where: Base-Base interactions energy: -610.533 where: short stacking energy: -253.718 Base-Backbone interact. energy: 0.422 local terms energy: -254.986944 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -73.646 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -791.889267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.889267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.889267 (E_RNA) where: Base-Base interactions energy: -541.173 where: short stacking energy: -229.242 Base-Backbone interact. energy: -0.663 local terms energy: -250.053226 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -68.660 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -784.122065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.122065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.122065 (E_RNA) where: Base-Base interactions energy: -548.636 where: short stacking energy: -249.481 Base-Backbone interact. energy: -0.658 local terms energy: -234.827441 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -70.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -709.143776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.143776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.143776 (E_RNA) where: Base-Base interactions energy: -486.720 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.330 local terms energy: -222.093725 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -699.399110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.399110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.399110 (E_RNA) where: Base-Base interactions energy: -462.251 where: short stacking energy: -205.743 Base-Backbone interact. energy: -0.688 local terms energy: -236.459675 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -56.952 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -617.155204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.155204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.155204 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.103 local terms energy: -187.315528 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -41.942 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: 170 Temperature: 1.200000 Total energy: -608.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891449 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -179.906 Base-Backbone interact. energy: 0.090 local terms energy: -199.754501 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -48.484 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -548.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.566123 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.447 local terms energy: -162.704362 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -35.031 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: 170 Temperature: 1.300000 Total energy: -341.156172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.156172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.156172 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -98.418 Base-Backbone interact. energy: -2.766 local terms energy: -150.378788 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -206.947286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.947286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.947286 (E_RNA) where: Base-Base interactions energy: -75.061 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.524 local terms energy: -131.361987 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: 7.974 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: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -871.458447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.458447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.458447 (E_RNA) where: Base-Base interactions energy: -606.267 where: short stacking energy: -259.390 Base-Backbone interact. energy: 0.600 local terms energy: -265.790756 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -74.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -789.911267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.911267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.911267 (E_RNA) where: Base-Base interactions energy: -552.152 where: short stacking energy: -241.261 Base-Backbone interact. energy: -0.521 local terms energy: -237.237824 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -764.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.495522 (E_RNA) where: Base-Base interactions energy: -530.767 where: short stacking energy: -236.101 Base-Backbone interact. energy: -0.289 local terms energy: -233.438932 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -71.339 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -703.902259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.902259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.902259 (E_RNA) where: Base-Base interactions energy: -493.752 where: short stacking energy: -221.005 Base-Backbone interact. energy: 2.147 local terms energy: -212.297676 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -52.167 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -701.940240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.940240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.940240 (E_RNA) where: Base-Base interactions energy: -481.177 where: short stacking energy: -216.136 Base-Backbone interact. energy: -0.774 local terms energy: -219.989701 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -636.227862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.227862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.227862 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -198.003 Base-Backbone interact. energy: -0.220 local terms energy: -217.198107 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -578.700996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700996 (E_RNA) where: Base-Base interactions energy: -383.078 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.414 local terms energy: -195.209078 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -550.446073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446073 (E_RNA) where: Base-Base interactions energy: -375.796 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.224 local terms energy: -174.426188 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -37.636 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -379.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.227664 (E_RNA) where: Base-Base interactions energy: -210.636 where: short stacking energy: -112.631 Base-Backbone interact. energy: -0.433 local terms energy: -168.158968 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -190.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.300821 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.781 local terms energy: -125.744916 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: 3.154 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: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -876.693576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.693576 (E_RNA) where: Base-Base interactions energy: -613.343 where: short stacking energy: -252.255 Base-Backbone interact. energy: 4.598 local terms energy: -267.947917 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -815.673233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.673233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.673233 (E_RNA) where: Base-Base interactions energy: -563.086 where: short stacking energy: -244.462 Base-Backbone interact. energy: -0.780 local terms energy: -251.806287 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -70.401 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -763.844874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.844874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.844874 (E_RNA) where: Base-Base interactions energy: -535.554 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.508 local terms energy: -227.783107 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -729.990564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.990564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.990564 (E_RNA) where: Base-Base interactions energy: -492.744 where: short stacking energy: -224.508 Base-Backbone interact. energy: -2.875 local terms energy: -234.372286 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -62.092 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -693.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.323390 (E_RNA) where: Base-Base interactions energy: -472.312 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.030 local terms energy: -220.981759 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -604.293014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293014 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -186.759 Base-Backbone interact. energy: -0.412 local terms energy: -200.381763 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -617.449936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.449936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.449936 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.695 local terms energy: -183.138181 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -573.875814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875814 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -166.776 Base-Backbone interact. energy: -1.152 local terms energy: -177.686050 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -309.842468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.842468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.842468 (E_RNA) where: Base-Base interactions energy: -178.802 where: short stacking energy: -84.426 Base-Backbone interact. energy: 1.079 local terms energy: -132.119692 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -4.596 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -209.390189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.390189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.390189 (E_RNA) where: Base-Base interactions energy: -78.892 where: short stacking energy: -68.889 Base-Backbone interact. energy: -0.842 local terms energy: -129.656248 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -865.717770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.717770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.717770 (E_RNA) where: Base-Base interactions energy: -610.134 where: short stacking energy: -262.646 Base-Backbone interact. energy: -0.454 local terms energy: -255.130236 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -75.029 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -786.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.991396 (E_RNA) where: Base-Base interactions energy: -534.924 where: short stacking energy: -234.630 Base-Backbone interact. energy: -0.527 local terms energy: -251.540968 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -783.781037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.781037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.781037 (E_RNA) where: Base-Base interactions energy: -538.685 where: short stacking energy: -227.866 Base-Backbone interact. energy: -0.284 local terms energy: -244.811374 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -65.048 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -725.432773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.432773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.432773 (E_RNA) where: Base-Base interactions energy: -489.603 where: short stacking energy: -217.180 Base-Backbone interact. energy: 0.572 local terms energy: -236.402126 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -683.921457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.921457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.921457 (E_RNA) where: Base-Base interactions energy: -469.869 where: short stacking energy: -192.936 Base-Backbone interact. energy: -0.516 local terms energy: -213.536893 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -598.450979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.450979 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.966 local terms energy: -193.181407 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -596.052281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052281 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.040 local terms energy: -202.123544 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -55.914 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -563.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318658 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.868 local terms energy: -188.863922 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -323.726228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.726228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.726228 (E_RNA) where: Base-Base interactions energy: -177.677 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.605 local terms energy: -145.444523 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -209.747437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.747437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.747437 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -51.682 Base-Backbone interact. energy: -1.277 local terms energy: -138.751298 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -0.815 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -785.622320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.622320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.622320 (E_RNA) where: Base-Base interactions energy: -521.807 where: short stacking energy: -221.512 Base-Backbone interact. energy: -0.496 local terms energy: -263.319518 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -35.434 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -859.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.394912 (E_RNA) where: Base-Base interactions energy: -607.713 where: short stacking energy: -256.143 Base-Backbone interact. energy: 1.061 local terms energy: -252.743040 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -76.460 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -778.335382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.335382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.335382 (E_RNA) where: Base-Base interactions energy: -528.459 where: short stacking energy: -226.914 Base-Backbone interact. energy: -1.421 local terms energy: -248.454783 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -71.222 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -732.617352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.617352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.617352 (E_RNA) where: Base-Base interactions energy: -493.397 where: short stacking energy: -224.621 Base-Backbone interact. energy: -0.513 local terms energy: -238.706998 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -61.250 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -700.757219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.757219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.757219 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -211.349 Base-Backbone interact. energy: 1.889 local terms energy: -221.379961 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -33.878 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -602.587152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587152 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -168.344 Base-Backbone interact. energy: 0.404 local terms energy: -196.865789 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -40.261 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -592.661087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661087 (E_RNA) where: Base-Base interactions energy: -390.022 where: short stacking energy: -172.214 Base-Backbone interact. energy: -1.093 local terms energy: -201.546325 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -544.153142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153142 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.754 local terms energy: -176.077272 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -32.910 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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -312.914074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.914074 (E_RNA) where: Base-Base interactions energy: -169.116 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.459 local terms energy: -143.338565 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -12.010 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -215.434502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434502 (E_RNA) where: Base-Base interactions energy: -72.460 where: short stacking energy: -60.648 Base-Backbone interact. energy: 0.447 local terms energy: -143.421843 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: 4.862 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -800.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.121081 (E_RNA) where: Base-Base interactions energy: -558.578 where: short stacking energy: -247.710 Base-Backbone interact. energy: -0.506 local terms energy: -241.037480 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -27.670 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -856.364310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.364310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.364310 (E_RNA) where: Base-Base interactions energy: -596.330 where: short stacking energy: -259.271 Base-Backbone interact. energy: -1.189 local terms energy: -258.844460 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -786.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.648973 (E_RNA) where: Base-Base interactions energy: -533.340 where: short stacking energy: -254.363 Base-Backbone interact. energy: 2.769 local terms energy: -256.078162 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -73.423 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -724.303375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.303375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.303375 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -213.616 Base-Backbone interact. energy: 1.268 local terms energy: -231.636272 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -716.939626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.939626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.939626 (E_RNA) where: Base-Base interactions energy: -505.474 where: short stacking energy: -207.458 Base-Backbone interact. energy: -1.914 local terms energy: -209.552256 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -613.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181767 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -197.703 Base-Backbone interact. energy: -0.711 local terms energy: -201.519749 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -50.380 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: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -575.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771467 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -174.899 Base-Backbone interact. energy: 0.708 local terms energy: -185.242865 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -36.484 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -563.732498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732498 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -157.270 Base-Backbone interact. energy: -1.298 local terms energy: -196.079588 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -41.317 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: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -324.316081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.316081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316081 (E_RNA) where: Base-Base interactions energy: -173.057 where: short stacking energy: -94.594 Base-Backbone interact. energy: 1.480 local terms energy: -152.739251 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -199.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.699972 (E_RNA) where: Base-Base interactions energy: -63.886 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.628 local terms energy: -135.186302 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: 3.592 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -870.424783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.424783 (E_RNA) where: Base-Base interactions energy: -603.656 where: short stacking energy: -258.822 Base-Backbone interact. energy: -0.312 local terms energy: -266.456389 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -79.526 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -782.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.285288 (E_RNA) where: Base-Base interactions energy: -531.649 where: short stacking energy: -237.446 Base-Backbone interact. energy: -0.163 local terms energy: -250.473014 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -76.848 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -780.044079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.044079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.044079 (E_RNA) where: Base-Base interactions energy: -536.063 where: short stacking energy: -244.539 Base-Backbone interact. energy: -0.065 local terms energy: -243.916795 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -69.265 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -717.793889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.793889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.793889 (E_RNA) where: Base-Base interactions energy: -484.689 where: short stacking energy: -222.486 Base-Backbone interact. energy: -0.341 local terms energy: -232.763896 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -680.561262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.561262 (E_RNA) where: Base-Base interactions energy: -464.832 where: short stacking energy: -207.669 Base-Backbone interact. energy: -2.759 local terms energy: -212.969636 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -62.763 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -584.361343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361343 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.483 local terms energy: -192.757244 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -29.806 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -584.616476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616476 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -167.129 Base-Backbone interact. energy: -1.045 local terms energy: -186.074325 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -515.859726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859726 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.795 local terms energy: -175.232319 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -309.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.401795 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -78.303 Base-Backbone interact. energy: -1.990 local terms energy: -141.967346 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -0.656 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -207.370491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.370491 (E_RNA) where: Base-Base interactions energy: -71.240 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.781 local terms energy: -135.349455 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -7.554 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -886.469849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.469849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.469849 (E_RNA) where: Base-Base interactions energy: -618.733 where: short stacking energy: -265.682 Base-Backbone interact. energy: -1.090 local terms energy: -266.646054 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -79.854 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -817.636137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.636137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.636137 (E_RNA) where: Base-Base interactions energy: -556.462 where: short stacking energy: -241.547 Base-Backbone interact. energy: 1.621 local terms energy: -262.795392 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -768.112092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.112092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.112092 (E_RNA) where: Base-Base interactions energy: -529.311 where: short stacking energy: -233.178 Base-Backbone interact. energy: -1.013 local terms energy: -237.787347 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -64.638 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: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -714.686336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.686336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.686336 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -218.145 Base-Backbone interact. energy: 0.005 local terms energy: -226.574709 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -60.268 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: 177 Temperature: 1.100000 Total energy: -667.998720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.998720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.998720 (E_RNA) where: Base-Base interactions energy: -458.565 where: short stacking energy: -194.231 Base-Backbone interact. energy: -1.069 local terms energy: -208.364583 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -54.960 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -603.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.997909 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -181.138 Base-Backbone interact. energy: -3.170 local terms energy: -208.006955 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.999 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -602.392209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.392209 (E_RNA) where: Base-Base interactions energy: -403.538 where: short stacking energy: -171.248 Base-Backbone interact. energy: 0.100 local terms energy: -198.953534 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.695 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -545.563852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.563852 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -165.064 Base-Backbone interact. energy: 0.464 local terms energy: -179.111419 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -300.475131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.475131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.475131 (E_RNA) where: Base-Base interactions energy: -140.823 where: short stacking energy: -88.065 Base-Backbone interact. energy: 3.053 local terms energy: -162.704469 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -203.828683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.828683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.828683 (E_RNA) where: Base-Base interactions energy: -88.046 where: short stacking energy: -70.837 Base-Backbone interact. energy: -1.275 local terms energy: -114.507111 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: 2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -878.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.161989 (E_RNA) where: Base-Base interactions energy: -626.918 where: short stacking energy: -272.317 Base-Backbone interact. energy: 0.079 local terms energy: -251.323556 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -78.004 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -788.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.145172 (E_RNA) where: Base-Base interactions energy: -548.154 where: short stacking energy: -228.611 Base-Backbone interact. energy: -0.502 local terms energy: -239.489095 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -26.409 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -785.584572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.584572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.584572 (E_RNA) where: Base-Base interactions energy: -544.324 where: short stacking energy: -247.922 Base-Backbone interact. energy: -0.382 local terms energy: -240.879073 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -704.787430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.787430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.787430 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -197.258 Base-Backbone interact. energy: -0.146 local terms energy: -234.374451 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -685.601380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.601380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.601380 (E_RNA) where: Base-Base interactions energy: -480.948 where: short stacking energy: -202.913 Base-Backbone interact. energy: -1.290 local terms energy: -203.363423 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -603.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947796 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -188.111 Base-Backbone interact. energy: -1.448 local terms energy: -201.278281 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -594.469240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469240 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.458 local terms energy: -187.513750 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -529.026451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026451 (E_RNA) where: Base-Base interactions energy: -349.340 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.916 local terms energy: -178.770129 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -307.827092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.827092 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -78.071 Base-Backbone interact. energy: -2.163 local terms energy: -110.761757 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -202.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.648835 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -47.656 Base-Backbone interact. energy: -1.313 local terms energy: -144.218462 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -894.833777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.833777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.833777 (E_RNA) where: Base-Base interactions energy: -629.273 where: short stacking energy: -269.549 Base-Backbone interact. energy: 0.353 local terms energy: -265.913735 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -75.690 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -788.764413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.764413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.764413 (E_RNA) where: Base-Base interactions energy: -547.255 where: short stacking energy: -239.574 Base-Backbone interact. energy: -0.781 local terms energy: -240.728394 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -75.257 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -790.287327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.287327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.287327 (E_RNA) where: Base-Base interactions energy: -540.000 where: short stacking energy: -229.496 Base-Backbone interact. energy: -0.186 local terms energy: -250.101057 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -69.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -705.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.702820 (E_RNA) where: Base-Base interactions energy: -475.525 where: short stacking energy: -218.997 Base-Backbone interact. energy: -0.502 local terms energy: -229.676268 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -667.228190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.228190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.228190 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -186.536 Base-Backbone interact. energy: -1.133 local terms energy: -218.257847 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -591.086779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.086779 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -180.107 Base-Backbone interact. energy: -1.717 local terms energy: -183.422527 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -615.542028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542028 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.538 local terms energy: -198.463821 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -50.215 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -507.005792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.005792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005792 (E_RNA) where: Base-Base interactions energy: -332.935 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.192 local terms energy: -173.878837 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.223 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -300.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302906 (E_RNA) where: Base-Base interactions energy: -151.760 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.821 local terms energy: -147.721804 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -205.053385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.053385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.053385 (E_RNA) where: Base-Base interactions energy: -86.568 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.964 local terms energy: -117.521394 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -2.252 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -884.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.945972 (E_RNA) where: Base-Base interactions energy: -622.365 where: short stacking energy: -263.790 Base-Backbone interact. energy: -0.994 local terms energy: -261.586858 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -80.598 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -804.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.727233 (E_RNA) where: Base-Base interactions energy: -555.835 where: short stacking energy: -251.207 Base-Backbone interact. energy: -0.130 local terms energy: -248.762092 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -722.691216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.691216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691216 (E_RNA) where: Base-Base interactions energy: -484.649 where: short stacking energy: -208.177 Base-Backbone interact. energy: -0.588 local terms energy: -237.454909 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -60.379 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: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -754.981469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.981469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.981469 (E_RNA) where: Base-Base interactions energy: -514.102 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.407 local terms energy: -240.471981 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -66.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -669.410793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.410793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.410793 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -190.742 Base-Backbone interact. energy: -0.847 local terms energy: -227.579720 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -58.118 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -608.787638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.787638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787638 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -190.651 Base-Backbone interact. energy: -0.330 local terms energy: -194.668508 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -614.740067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.740067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740067 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -191.091 Base-Backbone interact. energy: 0.349 local terms energy: -189.514420 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -541.127686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.127686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.127686 (E_RNA) where: Base-Base interactions energy: -360.349 where: short stacking energy: -149.525 Base-Backbone interact. energy: -1.611 local terms energy: -179.166837 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -292.241063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.241063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.241063 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -78.017 Base-Backbone interact. energy: 0.738 local terms energy: -154.097865 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -4.758 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -209.194926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.194926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.194926 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.810 local terms energy: -136.608384 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: 8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -879.089597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.089597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.089597 (E_RNA) where: Base-Base interactions energy: -603.039 where: short stacking energy: -259.742 Base-Backbone interact. energy: -1.553 local terms energy: -274.497547 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -77.064 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -802.362573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.362573 (E_RNA) where: Base-Base interactions energy: -552.089 where: short stacking energy: -244.449 Base-Backbone interact. energy: -0.024 local terms energy: -250.249803 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -73.059 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -732.291378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.291378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.291378 (E_RNA) where: Base-Base interactions energy: -495.514 where: short stacking energy: -233.720 Base-Backbone interact. energy: -0.337 local terms energy: -236.440097 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -65.698 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -768.714307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.714307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.714307 (E_RNA) where: Base-Base interactions energy: -541.710 where: short stacking energy: -235.734 Base-Backbone interact. energy: -0.012 local terms energy: -226.992268 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -677.661643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.661643 (E_RNA) where: Base-Base interactions energy: -448.448 where: short stacking energy: -179.481 Base-Backbone interact. energy: -0.200 local terms energy: -229.014213 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -56.568 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -657.484766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.484766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.484766 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.457 local terms energy: -208.567315 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -606.673942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673942 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -196.997 Base-Backbone interact. energy: -0.385 local terms energy: -184.611693 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -524.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875557 (E_RNA) where: Base-Base interactions energy: -326.377 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.388 local terms energy: -198.110291 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -31.564 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -372.038815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038815 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.898 local terms energy: -148.699766 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -259.847369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.847369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.847369 (E_RNA) where: Base-Base interactions energy: -118.082 where: short stacking energy: -60.684 Base-Backbone interact. energy: -1.457 local terms energy: -140.308836 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: 4.006 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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -877.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.654963 (E_RNA) where: Base-Base interactions energy: -614.489 where: short stacking energy: -254.804 Base-Backbone interact. energy: -0.329 local terms energy: -262.836885 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -77.726 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -786.192437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.192437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.192437 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -233.632 Base-Backbone interact. energy: -0.337 local terms energy: -233.664873 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -761.486332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486332 (E_RNA) where: Base-Base interactions energy: -525.565 where: short stacking energy: -220.703 Base-Backbone interact. energy: -0.742 local terms energy: -235.179697 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -64.004 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -740.054775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054775 (E_RNA) where: Base-Base interactions energy: -489.089 where: short stacking energy: -218.541 Base-Backbone interact. energy: 0.176 local terms energy: -251.141828 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -70.754 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -670.768393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.768393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.768393 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -216.313 Base-Backbone interact. energy: -0.123 local terms energy: -228.225831 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -63.709 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -638.500308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.500308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.500308 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -191.515 Base-Backbone interact. energy: -1.169 local terms energy: -211.393659 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -55.066 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571591 (E_RNA) where: Base-Base interactions energy: -360.105 where: short stacking energy: -159.229 Base-Backbone interact. energy: -2.096 local terms energy: -185.370436 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -39.949 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -562.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803308 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -167.341 Base-Backbone interact. energy: -1.238 local terms energy: -171.894488 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -37.896 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -370.454289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.454289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.454289 (E_RNA) where: Base-Base interactions energy: -221.631 where: short stacking energy: -99.267 Base-Backbone interact. energy: 0.063 local terms energy: -148.886890 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -264.925787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.925787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.925787 (E_RNA) where: Base-Base interactions energy: -115.798 where: short stacking energy: -88.534 Base-Backbone interact. energy: 4.059 local terms energy: -153.187346 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -19.342 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -868.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.871685 (E_RNA) where: Base-Base interactions energy: -600.971 where: short stacking energy: -254.887 Base-Backbone interact. energy: -0.660 local terms energy: -267.240426 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -78.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -790.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.808695 (E_RNA) where: Base-Base interactions energy: -535.536 where: short stacking energy: -218.037 Base-Backbone interact. energy: -0.382 local terms energy: -254.891105 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -70.340 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -762.461638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.461638 (E_RNA) where: Base-Base interactions energy: -521.412 where: short stacking energy: -226.742 Base-Backbone interact. energy: -0.944 local terms energy: -240.104806 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -714.163029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.163029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.163029 (E_RNA) where: Base-Base interactions energy: -487.069 where: short stacking energy: -224.314 Base-Backbone interact. energy: -0.186 local terms energy: -226.908737 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -647.156373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.156373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.156373 (E_RNA) where: Base-Base interactions energy: -450.047 where: short stacking energy: -190.154 Base-Backbone interact. energy: 2.452 local terms energy: -199.561640 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -47.373 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -657.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.123962 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -184.211 Base-Backbone interact. energy: -0.691 local terms energy: -217.549667 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -579.652476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652476 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -167.041 Base-Backbone interact. energy: -1.540 local terms energy: -176.820318 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -37.901 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -551.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355606 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -155.417 Base-Backbone interact. energy: 1.725 local terms energy: -183.438795 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -35.132 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -332.275384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275384 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -85.949 Base-Backbone interact. energy: 1.558 local terms energy: -139.361995 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -206.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.030672 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -57.405 Base-Backbone interact. energy: 0.182 local terms energy: -136.967484 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: 4.720 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -864.489822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.489822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.489822 (E_RNA) where: Base-Base interactions energy: -603.343 where: short stacking energy: -256.577 Base-Backbone interact. energy: -1.692 local terms energy: -259.455326 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -74.039 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -799.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.456806 (E_RNA) where: Base-Base interactions energy: -544.092 where: short stacking energy: -242.078 Base-Backbone interact. energy: -0.915 local terms energy: -254.450063 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -67.420 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -740.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.500364 (E_RNA) where: Base-Base interactions energy: -513.785 where: short stacking energy: -224.772 Base-Backbone interact. energy: 0.414 local terms energy: -227.129355 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -60.008 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -726.239999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.239999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.239999 (E_RNA) where: Base-Base interactions energy: -501.729 where: short stacking energy: -231.490 Base-Backbone interact. energy: -1.553 local terms energy: -222.957876 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -29.996 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -697.546468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.546468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.546468 (E_RNA) where: Base-Base interactions energy: -476.971 where: short stacking energy: -197.373 Base-Backbone interact. energy: 0.268 local terms energy: -220.843529 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -672.876208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.876208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.876208 (E_RNA) where: Base-Base interactions energy: -443.221 where: short stacking energy: -199.774 Base-Backbone interact. energy: -1.252 local terms energy: -228.403583 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -604.188986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188986 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -177.944 Base-Backbone interact. energy: -0.518 local terms energy: -187.682619 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -557.532821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532821 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -165.751 Base-Backbone interact. energy: 2.098 local terms energy: -187.169390 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -37.835 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -229.007902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007902 (E_RNA) where: Base-Base interactions energy: -83.258 where: short stacking energy: -77.907 Base-Backbone interact. energy: -2.694 local terms energy: -143.056397 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: 0.530 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -286.725282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.725282 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.157 local terms energy: -145.977781 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -14.995 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -871.364027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.364027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.364027 (E_RNA) where: Base-Base interactions energy: -605.418 where: short stacking energy: -260.382 Base-Backbone interact. energy: -2.391 local terms energy: -263.555345 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -814.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.369746 (E_RNA) where: Base-Base interactions energy: -563.663 where: short stacking energy: -249.125 Base-Backbone interact. energy: -0.305 local terms energy: -250.401958 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -75.389 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -739.865302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.865302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.865302 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -212.125 Base-Backbone interact. energy: 0.370 local terms energy: -227.020079 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -61.404 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -742.517420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.517420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.517420 (E_RNA) where: Base-Base interactions energy: -508.510 where: short stacking energy: -230.823 Base-Backbone interact. energy: 0.225 local terms energy: -234.232219 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -65.094 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -682.689431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.689431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.689431 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -182.130 Base-Backbone interact. energy: -0.707 local terms energy: -224.179444 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -41.963 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -635.320991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.320991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.320991 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -200.547 Base-Backbone interact. energy: 1.377 local terms energy: -204.900850 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -581.847082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847082 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -168.318 Base-Backbone interact. energy: 0.607 local terms energy: -196.408014 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -562.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219785 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.787 local terms energy: -180.800340 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -241.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.767782 (E_RNA) where: Base-Base interactions energy: -98.859 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.248 local terms energy: -142.661133 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -266.100562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.100562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.100562 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -76.240 Base-Backbone interact. energy: 0.575 local terms energy: -118.141210 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -875.998032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.998032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.998032 (E_RNA) where: Base-Base interactions energy: -616.255 where: short stacking energy: -259.209 Base-Backbone interact. energy: -1.383 local terms energy: -258.360273 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -78.563 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -782.559036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.559036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.559036 (E_RNA) where: Base-Base interactions energy: -522.351 where: short stacking energy: -227.487 Base-Backbone interact. energy: -1.206 local terms energy: -259.001920 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -68.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -714.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.441052 (E_RNA) where: Base-Base interactions energy: -485.517 where: short stacking energy: -208.457 Base-Backbone interact. energy: -0.612 local terms energy: -228.312021 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -56.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -739.856063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.856063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.856063 (E_RNA) where: Base-Base interactions energy: -506.588 where: short stacking energy: -210.100 Base-Backbone interact. energy: -0.069 local terms energy: -233.199300 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -63.311 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -694.074721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.074721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.074721 (E_RNA) where: Base-Base interactions energy: -473.685 where: short stacking energy: -214.764 Base-Backbone interact. energy: 4.419 local terms energy: -224.808981 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -63.110 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -648.225388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.225388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.225388 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -194.062 Base-Backbone interact. energy: -0.371 local terms energy: -225.476609 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -63.044 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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -583.947555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947555 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.784 local terms energy: -190.400299 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.089 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -545.759225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.759225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.759225 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.722 local terms energy: -180.187877 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -287.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.796922 (E_RNA) where: Base-Base interactions energy: -155.801 where: short stacking energy: -79.489 Base-Backbone interact. energy: -1.291 local terms energy: -130.704926 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -199.432739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.432739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.432739 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -48.346 Base-Backbone interact. energy: 1.665 local terms energy: -139.140115 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -878.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.667850 (E_RNA) where: Base-Base interactions energy: -611.287 where: short stacking energy: -264.316 Base-Backbone interact. energy: -0.384 local terms energy: -266.996662 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -76.319 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -788.985372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.985372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.985372 (E_RNA) where: Base-Base interactions energy: -544.846 where: short stacking energy: -237.571 Base-Backbone interact. energy: -1.005 local terms energy: -243.134382 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -734.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.718507 (E_RNA) where: Base-Base interactions energy: -496.336 where: short stacking energy: -227.774 Base-Backbone interact. energy: -1.304 local terms energy: -237.078439 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -59.822 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -759.954327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.954327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.954327 (E_RNA) where: Base-Base interactions energy: -522.196 where: short stacking energy: -239.738 Base-Backbone interact. energy: -0.376 local terms energy: -237.381696 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -76.004 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: 187 Temperature: 1.100000 Total energy: -688.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.992327 (E_RNA) where: Base-Base interactions energy: -463.277 where: short stacking energy: -204.525 Base-Backbone interact. energy: -0.504 local terms energy: -225.211636 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -61.017 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: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -635.770557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.770557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.770557 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -178.455 Base-Backbone interact. energy: -1.605 local terms energy: -217.638543 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -49.812 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: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -604.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.713070 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -174.693 Base-Backbone interact. energy: -1.727 local terms energy: -192.504119 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -542.506819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506819 (E_RNA) where: Base-Base interactions energy: -360.865 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.531 local terms energy: -181.111097 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -38.537 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -317.571830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.571830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.571830 (E_RNA) where: Base-Base interactions energy: -166.471 where: short stacking energy: -91.174 Base-Backbone interact. energy: -0.671 local terms energy: -150.429547 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -206.414640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.414640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.414640 (E_RNA) where: Base-Base interactions energy: -70.193 where: short stacking energy: -58.221 Base-Backbone interact. energy: 0.012 local terms energy: -136.233673 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: 4.230 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -871.398390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.398390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.398390 (E_RNA) where: Base-Base interactions energy: -620.926 where: short stacking energy: -267.827 Base-Backbone interact. energy: 0.165 local terms energy: -250.637737 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -78.465 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -790.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.820939 (E_RNA) where: Base-Base interactions energy: -548.475 where: short stacking energy: -236.038 Base-Backbone interact. energy: -0.645 local terms energy: -241.701099 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -77.582 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: 188 Temperature: 1.000000 Total energy: -777.879787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.879787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.879787 (E_RNA) where: Base-Base interactions energy: -516.792 where: short stacking energy: -241.626 Base-Backbone interact. energy: -1.760 local terms energy: -259.327593 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -73.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -701.274935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.274935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.274935 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -197.103 Base-Backbone interact. energy: -1.321 local terms energy: -253.211538 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -62.969 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -704.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.305013 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.645 local terms energy: -234.084575 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -65.334 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -638.125738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.125738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.125738 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -199.592 Base-Backbone interact. energy: -1.778 local terms energy: -207.447131 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -52.288 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -596.757305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757305 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.678 local terms energy: -192.088164 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -38.053 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -540.345857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345857 (E_RNA) where: Base-Base interactions energy: -365.584 where: short stacking energy: -152.245 Base-Backbone interact. energy: -1.258 local terms energy: -173.503738 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -264.784435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.784435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784435 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.441 local terms energy: -143.247390 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -220.010355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.010355 (E_RNA) where: Base-Base interactions energy: -80.519 where: short stacking energy: -80.677 Base-Backbone interact. energy: 2.967 local terms energy: -142.458214 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: 2.461 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -881.134221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.134221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.134221 (E_RNA) where: Base-Base interactions energy: -621.012 where: short stacking energy: -264.251 Base-Backbone interact. energy: 2.658 local terms energy: -262.780244 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -813.342434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.342434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.342434 (E_RNA) where: Base-Base interactions energy: -544.723 where: short stacking energy: -237.229 Base-Backbone interact. energy: -0.394 local terms energy: -268.224983 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -75.055 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -790.182529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.182529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.182529 (E_RNA) where: Base-Base interactions energy: -548.421 where: short stacking energy: -248.165 Base-Backbone interact. energy: 1.037 local terms energy: -242.798445 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -74.017 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -713.495878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.495878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.495878 (E_RNA) where: Base-Base interactions energy: -480.664 where: short stacking energy: -208.967 Base-Backbone interact. energy: -1.307 local terms energy: -231.524813 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -55.811 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -668.961458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.961458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.961458 (E_RNA) where: Base-Base interactions energy: -461.010 where: short stacking energy: -187.278 Base-Backbone interact. energy: -0.889 local terms energy: -207.063009 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -53.204 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -628.730067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.730067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.730067 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -196.268 Base-Backbone interact. energy: -1.816 local terms energy: -208.143600 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -53.876 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -603.265395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.265395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265395 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -171.734 Base-Backbone interact. energy: -1.102 local terms energy: -207.196317 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -31.947 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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -545.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331528 (E_RNA) where: Base-Base interactions energy: -347.537 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.713 local terms energy: -197.080867 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -40.985 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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -261.845296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.845296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.845296 (E_RNA) where: Base-Base interactions energy: -138.024 where: short stacking energy: -81.644 Base-Backbone interact. energy: 3.139 local terms energy: -126.960935 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: 7.020 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -195.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.053680 (E_RNA) where: Base-Base interactions energy: -59.965 where: short stacking energy: -41.388 Base-Backbone interact. energy: -0.217 local terms energy: -134.871712 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: 7.069 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -880.401392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.401392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.401392 (E_RNA) where: Base-Base interactions energy: -626.049 where: short stacking energy: -264.038 Base-Backbone interact. energy: -0.705 local terms energy: -253.647402 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -78.328 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -777.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.578825 (E_RNA) where: Base-Base interactions energy: -534.586 where: short stacking energy: -234.479 Base-Backbone interact. energy: 1.168 local terms energy: -244.160237 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -790.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.375434 (E_RNA) where: Base-Base interactions energy: -528.368 where: short stacking energy: -245.081 Base-Backbone interact. energy: -0.357 local terms energy: -261.650241 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -77.718 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -721.992936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.992936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.992936 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -226.229 Base-Backbone interact. energy: -0.460 local terms energy: -215.023192 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -62.495 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -691.843957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.843957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.843957 (E_RNA) where: Base-Base interactions energy: -485.436 where: short stacking energy: -192.971 Base-Backbone interact. energy: -1.427 local terms energy: -204.981183 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -36.266 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -634.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.162193 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -188.617 Base-Backbone interact. energy: -2.739 local terms energy: -204.394731 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.570 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: 190 Temperature: 1.200000 Total energy: -622.818817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.818817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.818817 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.783 local terms energy: -196.171750 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -554.409648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.409648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409648 (E_RNA) where: Base-Base interactions energy: -367.415 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.430 local terms energy: -186.563963 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -34.804 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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -319.592842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592842 (E_RNA) where: Base-Base interactions energy: -178.997 where: short stacking energy: -101.292 Base-Backbone interact. energy: 1.946 local terms energy: -142.542512 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -216.767184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.767184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.767184 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -72.493 Base-Backbone interact. energy: -1.031 local terms energy: -130.904756 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -3.468 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -886.425351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.425351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.425351 (E_RNA) where: Base-Base interactions energy: -625.151 where: short stacking energy: -264.114 Base-Backbone interact. energy: 0.180 local terms energy: -261.453873 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -79.431 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -797.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.902656 (E_RNA) where: Base-Base interactions energy: -548.826 where: short stacking energy: -235.409 Base-Backbone interact. energy: -0.566 local terms energy: -248.510106 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -71.550 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -768.664059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.664059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.664059 (E_RNA) where: Base-Base interactions energy: -537.091 where: short stacking energy: -227.231 Base-Backbone interact. energy: 0.094 local terms energy: -231.666417 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -65.708 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -708.964479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.964479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.964479 (E_RNA) where: Base-Base interactions energy: -474.506 where: short stacking energy: -184.558 Base-Backbone interact. energy: 0.217 local terms energy: -234.675448 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -58.272 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -697.773519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.773519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.773519 (E_RNA) where: Base-Base interactions energy: -476.099 where: short stacking energy: -211.859 Base-Backbone interact. energy: -0.985 local terms energy: -220.689406 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -64.240 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -653.074608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.074608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.074608 (E_RNA) where: Base-Base interactions energy: -443.676 where: short stacking energy: -211.732 Base-Backbone interact. energy: -1.492 local terms energy: -207.906413 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -28.375 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -593.509468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509468 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -166.754 Base-Backbone interact. energy: -1.333 local terms energy: -193.141370 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -34.674 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -553.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911894 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -156.858 Base-Backbone interact. energy: -1.276 local terms energy: -197.378426 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -26.423 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: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -281.835580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.835580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835580 (E_RNA) where: Base-Base interactions energy: -133.708 where: short stacking energy: -85.996 Base-Backbone interact. energy: -1.122 local terms energy: -147.005967 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -1.686 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -205.929629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.929629 (E_RNA) where: Base-Base interactions energy: -78.487 where: short stacking energy: -58.001 Base-Backbone interact. energy: -1.951 local terms energy: -125.491470 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: 3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -819.785497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.785497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.785497 (E_RNA) where: Base-Base interactions energy: -571.874 where: short stacking energy: -248.902 Base-Backbone interact. energy: -1.978 local terms energy: -245.933521 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -72.853 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -865.378379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.378379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.378379 (E_RNA) where: Base-Base interactions energy: -601.535 where: short stacking energy: -259.940 Base-Backbone interact. energy: -1.082 local terms energy: -262.760840 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -74.204 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -782.003913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.003913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.003913 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -234.860 Base-Backbone interact. energy: -0.287 local terms energy: -241.430332 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -72.322 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -696.279902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.279902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.279902 (E_RNA) where: Base-Base interactions energy: -474.007 where: short stacking energy: -197.245 Base-Backbone interact. energy: -0.594 local terms energy: -221.679539 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -53.294 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -686.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.101752 (E_RNA) where: Base-Base interactions energy: -466.411 where: short stacking energy: -200.211 Base-Backbone interact. energy: -0.323 local terms energy: -219.367918 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -626.921172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.921172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.921172 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -197.658 Base-Backbone interact. energy: -0.263 local terms energy: -221.862348 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -582.887315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887315 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -163.220 Base-Backbone interact. energy: -2.288 local terms energy: -172.789983 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -37.128 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -557.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550992 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -176.441 Base-Backbone interact. energy: 3.712 local terms energy: -174.112281 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -291.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338099 (E_RNA) where: Base-Base interactions energy: -153.877 where: short stacking energy: -96.043 Base-Backbone interact. energy: -0.808 local terms energy: -136.653072 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.299 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -212.029644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.029644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029644 (E_RNA) where: Base-Base interactions energy: -78.076 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.471 local terms energy: -133.482437 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -2.231 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -822.673323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.673323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.673323 (E_RNA) where: Base-Base interactions energy: -555.238 where: short stacking energy: -246.129 Base-Backbone interact. energy: -1.875 local terms energy: -265.560584 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -74.975 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -856.860843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.860843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.860843 (E_RNA) where: Base-Base interactions energy: -602.853 where: short stacking energy: -254.850 Base-Backbone interact. energy: -0.723 local terms energy: -253.284530 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -78.557 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -767.703477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.703477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.703477 (E_RNA) where: Base-Base interactions energy: -522.652 where: short stacking energy: -224.490 Base-Backbone interact. energy: -0.839 local terms energy: -244.212666 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -63.339 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -715.676234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.676234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.676234 (E_RNA) where: Base-Base interactions energy: -483.223 where: short stacking energy: -199.547 Base-Backbone interact. energy: -0.662 local terms energy: -231.790769 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -685.398932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.398932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.398932 (E_RNA) where: Base-Base interactions energy: -481.663 where: short stacking energy: -185.218 Base-Backbone interact. energy: 1.187 local terms energy: -204.922117 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -39.431 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -604.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.629677 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -167.783 Base-Backbone interact. energy: 1.621 local terms energy: -193.167150 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -598.415202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.415202 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -179.457 Base-Backbone interact. energy: 0.760 local terms energy: -215.099811 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -53.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -556.074138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074138 (E_RNA) where: Base-Base interactions energy: -355.672 where: short stacking energy: -141.226 Base-Backbone interact. energy: -1.282 local terms energy: -199.120144 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -303.835579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.835579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.835579 (E_RNA) where: Base-Base interactions energy: -157.629 where: short stacking energy: -95.732 Base-Backbone interact. energy: 0.815 local terms energy: -147.021352 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -16.206 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -238.495472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.495472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.495472 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.606 local terms energy: -130.573426 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -882.301713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.301713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.301713 (E_RNA) where: Base-Base interactions energy: -610.312 where: short stacking energy: -256.683 Base-Backbone interact. energy: -0.128 local terms energy: -271.861484 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -80.492 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -789.787686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.787686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.787686 (E_RNA) where: Base-Base interactions energy: -538.164 where: short stacking energy: -247.316 Base-Backbone interact. energy: -0.134 local terms energy: -251.489973 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -30.266 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -761.504675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.504675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.504675 (E_RNA) where: Base-Base interactions energy: -529.511 where: short stacking energy: -224.073 Base-Backbone interact. energy: -0.235 local terms energy: -231.758848 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -66.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -718.148903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.148903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.148903 (E_RNA) where: Base-Base interactions energy: -490.753 where: short stacking energy: -222.973 Base-Backbone interact. energy: 0.196 local terms energy: -227.591777 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -708.352521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.352521 (E_RNA) where: Base-Base interactions energy: -479.920 where: short stacking energy: -199.761 Base-Backbone interact. energy: -0.390 local terms energy: -228.042485 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -54.775 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -665.069098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.069098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069098 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -184.225 Base-Backbone interact. energy: 0.242 local terms energy: -220.564462 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -28.585 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -611.401580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.401580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401580 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.502 local terms energy: -200.812905 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.730 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: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -553.445314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.445314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445314 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.901 local terms energy: -189.819573 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -39.075 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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -285.061766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061766 (E_RNA) where: Base-Base interactions energy: -155.880 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.428 local terms energy: -128.753796 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -0.558 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -213.120861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.120861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.120861 (E_RNA) where: Base-Base interactions energy: -79.539 where: short stacking energy: -54.517 Base-Backbone interact. energy: 1.816 local terms energy: -135.398267 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: 2.074 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -872.819522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.819522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.819522 (E_RNA) where: Base-Base interactions energy: -611.465 where: short stacking energy: -256.144 Base-Backbone interact. energy: -0.694 local terms energy: -260.660840 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -72.175 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -810.214276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.214276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.214276 (E_RNA) where: Base-Base interactions energy: -563.126 where: short stacking energy: -228.419 Base-Backbone interact. energy: 0.625 local terms energy: -247.712575 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -35.082 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -779.439741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.439741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.439741 (E_RNA) where: Base-Base interactions energy: -535.423 where: short stacking energy: -246.702 Base-Backbone interact. energy: -1.251 local terms energy: -242.765978 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -717.619008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.619008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.619008 (E_RNA) where: Base-Base interactions energy: -491.666 where: short stacking energy: -206.933 Base-Backbone interact. energy: -0.667 local terms energy: -225.285755 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -30.238 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: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -698.015171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.015171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.015171 (E_RNA) where: Base-Base interactions energy: -474.943 where: short stacking energy: -217.567 Base-Backbone interact. energy: 0.565 local terms energy: -223.637222 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -61.996 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -662.131405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.131405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.131405 (E_RNA) where: Base-Base interactions energy: -452.768 where: short stacking energy: -198.259 Base-Backbone interact. energy: -0.403 local terms energy: -208.960483 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -53.478 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -608.969634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.969634 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -183.857 Base-Backbone interact. energy: -0.772 local terms energy: -192.584298 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -41.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -554.986760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986760 (E_RNA) where: Base-Base interactions energy: -371.154 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.495 local terms energy: -183.338115 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -282.815923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815923 (E_RNA) where: Base-Base interactions energy: -149.004 where: short stacking energy: -78.812 Base-Backbone interact. energy: -1.533 local terms energy: -132.278743 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -7.783 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -199.576446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.576446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.576446 (E_RNA) where: Base-Base interactions energy: -70.342 where: short stacking energy: -67.723 Base-Backbone interact. energy: 0.956 local terms energy: -130.189849 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: 5.472 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -874.905752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.905752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.905752 (E_RNA) where: Base-Base interactions energy: -612.180 where: short stacking energy: -266.326 Base-Backbone interact. energy: -1.324 local terms energy: -261.401821 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -777.499214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.499214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.499214 (E_RNA) where: Base-Base interactions energy: -532.147 where: short stacking energy: -226.922 Base-Backbone interact. energy: -1.227 local terms energy: -244.124856 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -36.734 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -783.143019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.143019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.143019 (E_RNA) where: Base-Base interactions energy: -521.531 where: short stacking energy: -238.125 Base-Backbone interact. energy: 0.537 local terms energy: -262.149303 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -43.829 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: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -713.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.079059 (E_RNA) where: Base-Base interactions energy: -492.601 where: short stacking energy: -222.945 Base-Backbone interact. energy: -0.827 local terms energy: -219.651442 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -59.858 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -683.492266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.492266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.492266 (E_RNA) where: Base-Base interactions energy: -465.079 where: short stacking energy: -207.330 Base-Backbone interact. energy: -1.360 local terms energy: -217.053241 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -656.015469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.015469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.015469 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -190.659 Base-Backbone interact. energy: 0.018 local terms energy: -210.178256 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -51.341 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -605.031156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031156 (E_RNA) where: Base-Base interactions energy: -390.521 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.872 local terms energy: -213.637691 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -574.777509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.777509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777509 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.329 local terms energy: -197.748089 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -39.095 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: 196 Temperature: 1.300000 Total energy: -279.398663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.398663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.398663 (E_RNA) where: Base-Base interactions energy: -142.478 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.719 local terms energy: -136.201170 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -22.745 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -218.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.488259 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.116 local terms energy: -130.861728 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -865.271196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.271196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.271196 (E_RNA) where: Base-Base interactions energy: -611.699 where: short stacking energy: -254.042 Base-Backbone interact. energy: -1.858 local terms energy: -251.714661 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -72.161 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -804.953139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.953139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.953139 (E_RNA) where: Base-Base interactions energy: -553.222 where: short stacking energy: -239.972 Base-Backbone interact. energy: 0.329 local terms energy: -252.060383 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -750.110228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.110228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.110228 (E_RNA) where: Base-Base interactions energy: -512.249 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.684 local terms energy: -237.176959 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -64.885 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -700.797512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.797512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.797512 (E_RNA) where: Base-Base interactions energy: -466.468 where: short stacking energy: -214.743 Base-Backbone interact. energy: 0.686 local terms energy: -235.015430 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -706.710945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.710945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.710945 (E_RNA) where: Base-Base interactions energy: -493.824 where: short stacking energy: -208.069 Base-Backbone interact. energy: -2.032 local terms energy: -210.854599 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -61.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -644.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.004125 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -198.342 Base-Backbone interact. energy: -0.220 local terms energy: -197.852424 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -45.015 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -596.221846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221846 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -172.364 Base-Backbone interact. energy: 2.859 local terms energy: -198.630122 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.290 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -568.426120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.426120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426120 (E_RNA) where: Base-Base interactions energy: -371.662 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.833 local terms energy: -195.931460 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -294.991002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991002 (E_RNA) where: Base-Base interactions energy: -148.473 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.622 local terms energy: -145.896251 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -203.350247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350247 (E_RNA) where: Base-Base interactions energy: -74.493 where: short stacking energy: -75.293 Base-Backbone interact. energy: 1.935 local terms energy: -130.792041 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -878.399105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.399105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.399105 (E_RNA) where: Base-Base interactions energy: -613.763 where: short stacking energy: -265.567 Base-Backbone interact. energy: 0.326 local terms energy: -264.961966 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -77.550 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: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -806.004493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.004493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.004493 (E_RNA) where: Base-Base interactions energy: -552.315 where: short stacking energy: -237.066 Base-Backbone interact. energy: -1.302 local terms energy: -252.386891 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -72.460 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -767.113187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.113187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.113187 (E_RNA) where: Base-Base interactions energy: -531.816 where: short stacking energy: -237.484 Base-Backbone interact. energy: -0.526 local terms energy: -234.770793 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -69.884 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -693.454447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.454447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.454447 (E_RNA) where: Base-Base interactions energy: -458.987 where: short stacking energy: -208.646 Base-Backbone interact. energy: -0.735 local terms energy: -233.732844 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -33.976 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -706.361652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.361652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.361652 (E_RNA) where: Base-Base interactions energy: -489.806 where: short stacking energy: -212.401 Base-Backbone interact. energy: -0.772 local terms energy: -215.782923 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -57.697 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: 198 Temperature: 1.150000 Total energy: -647.688891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.688891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.688891 (E_RNA) where: Base-Base interactions energy: -460.497 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.426 local terms energy: -186.765605 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.335 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -587.970494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970494 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -168.790 Base-Backbone interact. energy: -1.943 local terms energy: -173.283472 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -41.369 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -570.276237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276237 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -174.311 Base-Backbone interact. energy: -2.384 local terms energy: -166.427906 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -39.032 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -289.109915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.109915 (E_RNA) where: Base-Base interactions energy: -146.156 where: short stacking energy: -84.026 Base-Backbone interact. energy: 1.414 local terms energy: -144.367636 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -1.678 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: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -202.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.698663 (E_RNA) where: Base-Base interactions energy: -74.015 where: short stacking energy: -62.829 Base-Backbone interact. energy: 1.113 local terms energy: -129.795922 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.855 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -876.797942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.797942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.797942 (E_RNA) where: Base-Base interactions energy: -605.292 where: short stacking energy: -256.466 Base-Backbone interact. energy: -0.162 local terms energy: -271.344397 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -75.999 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -814.126887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.126887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.126887 (E_RNA) where: Base-Base interactions energy: -557.464 where: short stacking energy: -247.035 Base-Backbone interact. energy: -0.447 local terms energy: -256.215407 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -73.868 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -783.962967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.962967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.962967 (E_RNA) where: Base-Base interactions energy: -542.486 where: short stacking energy: -229.082 Base-Backbone interact. energy: -0.527 local terms energy: -240.950025 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -68.185 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -768.858001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.858001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.858001 (E_RNA) where: Base-Base interactions energy: -525.908 where: short stacking energy: -227.995 Base-Backbone interact. energy: -0.492 local terms energy: -242.458488 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -33.810 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -706.771713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.771713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.771713 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -195.578 Base-Backbone interact. energy: -0.740 local terms energy: -216.410469 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -40.933 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -661.184886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.184886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.184886 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -198.903 Base-Backbone interact. energy: 0.707 local terms energy: -230.578770 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -56.817 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -621.308815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.308815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.308815 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.955 local terms energy: -193.953117 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -41.434 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: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -562.093025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093025 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.630 local terms energy: -189.051859 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.174 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: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -302.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.831459 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.304 local terms energy: -164.222176 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -208.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.045381 (E_RNA) where: Base-Base interactions energy: -86.817 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.615 local terms energy: -120.613633 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: 2.362 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -862.171520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.171520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.171520 (E_RNA) where: Base-Base interactions energy: -602.290 where: short stacking energy: -254.761 Base-Backbone interact. energy: 0.186 local terms energy: -260.067447 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -53.052 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -75.292 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -800.756893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.756893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.756893 (E_RNA) where: Base-Base interactions energy: -540.572 where: short stacking energy: -230.268 Base-Backbone interact. energy: -0.972 local terms energy: -259.213085 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -76.453 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -786.143058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.143058 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -221.797 Base-Backbone interact. energy: -1.284 local terms energy: -241.274550 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -62.231 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -759.978097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.978097 (E_RNA) where: Base-Base interactions energy: -520.870 where: short stacking energy: -220.635 Base-Backbone interact. energy: 0.074 local terms energy: -239.181679 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -65.769 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -712.131541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.131541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.131541 (E_RNA) where: Base-Base interactions energy: -484.305 where: short stacking energy: -196.365 Base-Backbone interact. energy: -2.065 local terms energy: -225.762228 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -55.173 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -664.807997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.807997 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -209.217 Base-Backbone interact. energy: -1.555 local terms energy: -221.412370 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -61.722 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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -623.065701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.065701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.065701 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -177.461 Base-Backbone interact. energy: 0.900 local terms energy: -193.756072 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.040514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040514 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -165.329 Base-Backbone interact. energy: 1.544 local terms energy: -173.255845 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.593 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -293.137964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.137964 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -75.916 Base-Backbone interact. energy: 1.108 local terms energy: -154.213646 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -3.139 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -219.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.901945 (E_RNA) where: Base-Base interactions energy: -83.690 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.957 local terms energy: -135.254615 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 0.317 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: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -874.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.888068 (E_RNA) where: Base-Base interactions energy: -617.260 where: short stacking energy: -257.486 Base-Backbone interact. energy: -0.167 local terms energy: -257.460892 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -76.630 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -802.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.590006 (E_RNA) where: Base-Base interactions energy: -554.133 where: short stacking energy: -252.720 Base-Backbone interact. energy: -0.673 local terms energy: -247.783074 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -76.557 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -769.415837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.415837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.415837 (E_RNA) where: Base-Base interactions energy: -533.991 where: short stacking energy: -230.327 Base-Backbone interact. energy: -1.474 local terms energy: -233.951094 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -62.505 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -744.180408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.180408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.180408 (E_RNA) where: Base-Base interactions energy: -505.792 where: short stacking energy: -220.657 Base-Backbone interact. energy: -0.771 local terms energy: -237.617153 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -706.664959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.664959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.664959 (E_RNA) where: Base-Base interactions energy: -480.078 where: short stacking energy: -234.111 Base-Backbone interact. energy: -0.973 local terms energy: -225.614520 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -64.557 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -675.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.147703 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.339 local terms energy: -232.488744 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -59.006 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -592.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486191 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -178.088 Base-Backbone interact. energy: 0.580 local terms energy: -183.555730 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.616 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -571.893076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893076 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -170.755 Base-Backbone interact. energy: 0.523 local terms energy: -189.567557 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.678 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -293.028516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.028516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.028516 (E_RNA) where: Base-Base interactions energy: -163.426 where: short stacking energy: -91.235 Base-Backbone interact. energy: 1.080 local terms energy: -130.683261 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -15.519 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -231.782255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.782255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.782255 (E_RNA) where: Base-Base interactions energy: -89.805 where: short stacking energy: -65.853 Base-Backbone interact. energy: 4.868 local terms energy: -146.844978 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -24.076 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: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -865.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.404676 (E_RNA) where: Base-Base interactions energy: -608.880 where: short stacking energy: -257.055 Base-Backbone interact. energy: -0.825 local terms energy: -255.699211 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -77.048 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -812.454959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.454959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.454959 (E_RNA) where: Base-Base interactions energy: -570.259 where: short stacking energy: -255.790 Base-Backbone interact. energy: -0.114 local terms energy: -242.081989 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -78.000 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: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -736.851302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.851302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.851302 (E_RNA) where: Base-Base interactions energy: -510.933 where: short stacking energy: -221.493 Base-Backbone interact. energy: 0.838 local terms energy: -226.756097 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -725.735219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.735219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.735219 (E_RNA) where: Base-Base interactions energy: -495.324 where: short stacking energy: -219.266 Base-Backbone interact. energy: -1.142 local terms energy: -229.268918 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -65.292 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -707.265601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.265601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.265601 (E_RNA) where: Base-Base interactions energy: -484.045 where: short stacking energy: -238.808 Base-Backbone interact. energy: -0.465 local terms energy: -222.755922 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -73.928 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -686.897863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.897863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.897863 (E_RNA) where: Base-Base interactions energy: -458.112 where: short stacking energy: -199.592 Base-Backbone interact. energy: -2.420 local terms energy: -226.366392 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -38.168 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -539.641005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.641005 (E_RNA) where: Base-Base interactions energy: -356.942 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.207 local terms energy: -182.492466 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -26.699 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: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -581.314643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314643 (E_RNA) where: Base-Base interactions energy: -375.929 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.538 local terms energy: -204.847190 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -349.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.230008 (E_RNA) where: Base-Base interactions energy: -186.615 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.925 local terms energy: -161.690549 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -13.320 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -202.774377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.774377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.774377 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.169 local terms energy: -134.734799 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -1.176 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: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -872.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.046240 (E_RNA) where: Base-Base interactions energy: -621.538 where: short stacking energy: -255.936 Base-Backbone interact. energy: -2.668 local terms energy: -247.839332 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -784.970827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.970827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.970827 (E_RNA) where: Base-Base interactions energy: -541.928 where: short stacking energy: -236.443 Base-Backbone interact. energy: 0.987 local terms energy: -244.030195 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -29.546 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -743.569654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.569654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.569654 (E_RNA) where: Base-Base interactions energy: -507.699 where: short stacking energy: -221.543 Base-Backbone interact. energy: -1.664 local terms energy: -234.206420 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -753.977239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.977239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.977239 (E_RNA) where: Base-Base interactions energy: -509.364 where: short stacking energy: -220.910 Base-Backbone interact. energy: 1.048 local terms energy: -245.660809 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -709.918394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.918394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918394 (E_RNA) where: Base-Base interactions energy: -484.372 where: short stacking energy: -223.031 Base-Backbone interact. energy: 1.264 local terms energy: -226.810390 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -675.226028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.226028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.226028 (E_RNA) where: Base-Base interactions energy: -463.522 where: short stacking energy: -208.413 Base-Backbone interact. energy: -0.815 local terms energy: -210.889943 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -62.980 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -593.293918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293918 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.574 local terms energy: -196.801953 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -47.838 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -552.002978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.002978 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.332 local terms energy: -184.478343 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -38.080 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -373.362992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.362992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.362992 (E_RNA) where: Base-Base interactions energy: -216.011 where: short stacking energy: -108.931 Base-Backbone interact. energy: 1.484 local terms energy: -158.836585 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -9.968 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: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -211.719084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.719084 (E_RNA) where: Base-Base interactions energy: -93.841 where: short stacking energy: -74.982 Base-Backbone interact. energy: 3.312 local terms energy: -121.189595 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 0.317 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -877.594294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.594294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.594294 (E_RNA) where: Base-Base interactions energy: -606.796 where: short stacking energy: -258.972 Base-Backbone interact. energy: -1.574 local terms energy: -269.224226 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -77.600 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -774.675872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.675872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.675872 (E_RNA) where: Base-Base interactions energy: -529.318 where: short stacking energy: -238.182 Base-Backbone interact. energy: -0.065 local terms energy: -245.293004 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -68.437 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -767.515959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.515959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.515959 (E_RNA) where: Base-Base interactions energy: -541.421 where: short stacking energy: -231.963 Base-Backbone interact. energy: -0.287 local terms energy: -225.807529 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -68.002 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -700.139438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.139438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.139438 (E_RNA) where: Base-Base interactions energy: -466.016 where: short stacking energy: -208.564 Base-Backbone interact. energy: -0.933 local terms energy: -233.190244 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -62.466 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -696.985858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.985858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.985858 (E_RNA) where: Base-Base interactions energy: -474.182 where: short stacking energy: -213.634 Base-Backbone interact. energy: -0.062 local terms energy: -222.742259 where: bonds (distance) C4'-P energy: -34.969 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -63.333 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -663.231688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.231688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.231688 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -204.379 Base-Backbone interact. energy: -0.289 local terms energy: -217.938375 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -607.790311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.790311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.790311 (E_RNA) where: Base-Base interactions energy: -411.318 where: short stacking energy: -183.773 Base-Backbone interact. energy: 1.057 local terms energy: -197.528724 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -536.780286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.780286 (E_RNA) where: Base-Base interactions energy: -358.209 where: short stacking energy: -146.876 Base-Backbone interact. energy: -1.046 local terms energy: -177.525122 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -227.908583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.908583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.908583 (E_RNA) where: Base-Base interactions energy: -118.273 where: short stacking energy: -63.705 Base-Backbone interact. energy: 0.202 local terms energy: -109.837583 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: 0.906 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -307.178127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.178127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.178127 (E_RNA) where: Base-Base interactions energy: -174.457 where: short stacking energy: -84.034 Base-Backbone interact. energy: 1.863 local terms energy: -134.584687 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -872.331524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.331524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.331524 (E_RNA) where: Base-Base interactions energy: -618.865 where: short stacking energy: -265.173 Base-Backbone interact. energy: -1.326 local terms energy: -252.139848 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -76.295 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -805.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.774511 (E_RNA) where: Base-Base interactions energy: -556.125 where: short stacking energy: -226.104 Base-Backbone interact. energy: -1.669 local terms energy: -247.980721 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -68.357 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -781.022176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.022176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.022176 (E_RNA) where: Base-Base interactions energy: -532.044 where: short stacking energy: -237.861 Base-Backbone interact. energy: -0.304 local terms energy: -248.674644 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -70.453 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -716.601581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.601581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.601581 (E_RNA) where: Base-Base interactions energy: -489.875 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.855 local terms energy: -225.872061 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -67.073 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: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -724.022042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.022042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.022042 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -218.520 Base-Backbone interact. energy: -0.675 local terms energy: -232.526249 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -653.688669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.688669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688669 (E_RNA) where: Base-Base interactions energy: -423.882 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.449 local terms energy: -229.358490 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -58.868 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: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -585.135607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135607 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -166.829 Base-Backbone interact. energy: 3.739 local terms energy: -215.356049 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -572.460511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460511 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -184.803 Base-Backbone interact. energy: -0.931 local terms energy: -178.172504 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -53.655 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: 205 Temperature: 1.300000 Total energy: -219.369731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.369731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.369731 (E_RNA) where: Base-Base interactions energy: -88.867 where: short stacking energy: -65.335 Base-Backbone interact. energy: 2.495 local terms energy: -132.997628 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -322.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.393175 (E_RNA) where: Base-Base interactions energy: -164.062 where: short stacking energy: -90.474 Base-Backbone interact. energy: -2.581 local terms energy: -155.750081 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -884.383005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.383005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.383005 (E_RNA) where: Base-Base interactions energy: -619.719 where: short stacking energy: -253.602 Base-Backbone interact. energy: -0.571 local terms energy: -264.092170 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -802.482492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.482492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.482492 (E_RNA) where: Base-Base interactions energy: -563.753 where: short stacking energy: -235.042 Base-Backbone interact. energy: -0.503 local terms energy: -238.226834 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -66.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -763.607702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.607702 (E_RNA) where: Base-Base interactions energy: -518.702 where: short stacking energy: -237.486 Base-Backbone interact. energy: -0.595 local terms energy: -244.311316 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -727.481527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.481527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.481527 (E_RNA) where: Base-Base interactions energy: -485.799 where: short stacking energy: -223.118 Base-Backbone interact. energy: -0.505 local terms energy: -241.177157 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -68.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -673.148240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.148240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.148240 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -194.694 Base-Backbone interact. energy: -0.144 local terms energy: -224.462808 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -60.402 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -651.473340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.473340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.473340 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -210.714 Base-Backbone interact. energy: -0.548 local terms energy: -203.209404 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -545.841118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.841118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841118 (E_RNA) where: Base-Base interactions energy: -375.559 where: short stacking energy: -170.810 Base-Backbone interact. energy: 0.837 local terms energy: -171.119486 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -571.737990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737990 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.161 local terms energy: -191.750042 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -312.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.897736 (E_RNA) where: Base-Base interactions energy: -171.572 where: short stacking energy: -78.960 Base-Backbone interact. energy: 1.872 local terms energy: -143.197632 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -2.437 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -201.981233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.981233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.981233 (E_RNA) where: Base-Base interactions energy: -65.633 where: short stacking energy: -65.947 Base-Backbone interact. energy: 1.304 local terms energy: -137.652712 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -0.963 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -876.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.580177 (E_RNA) where: Base-Base interactions energy: -619.432 where: short stacking energy: -256.497 Base-Backbone interact. energy: -0.097 local terms energy: -257.050473 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -73.284 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -801.911035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.911035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.911035 (E_RNA) where: Base-Base interactions energy: -547.858 where: short stacking energy: -225.576 Base-Backbone interact. energy: -0.556 local terms energy: -253.496568 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -67.615 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -776.664605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.664605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.664605 (E_RNA) where: Base-Base interactions energy: -537.677 where: short stacking energy: -238.130 Base-Backbone interact. energy: -2.273 local terms energy: -236.714460 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -736.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.165333 (E_RNA) where: Base-Base interactions energy: -497.773 where: short stacking energy: -230.744 Base-Backbone interact. energy: -2.094 local terms energy: -236.297575 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -62.036 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -678.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.705604 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -203.030 Base-Backbone interact. energy: 2.618 local terms energy: -206.179616 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -57.388 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -681.145983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.145983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.145983 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -215.523 Base-Backbone interact. energy: -0.082 local terms energy: -224.024164 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -61.476 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -594.212425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212425 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -180.111 Base-Backbone interact. energy: -1.126 local terms energy: -214.820065 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -602.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402718 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -192.712 Base-Backbone interact. energy: -0.344 local terms energy: -197.824533 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -297.332105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.332105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.332105 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -89.148 Base-Backbone interact. energy: 1.556 local terms energy: -140.413051 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -9.700 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: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -205.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.154691 (E_RNA) where: Base-Base interactions energy: -85.222 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.433 local terms energy: -119.500119 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -878.841628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.841628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.841628 (E_RNA) where: Base-Base interactions energy: -622.925 where: short stacking energy: -253.906 Base-Backbone interact. energy: -0.804 local terms energy: -255.112778 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -72.307 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -835.981195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.981195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.981195 (E_RNA) where: Base-Base interactions energy: -579.264 where: short stacking energy: -237.938 Base-Backbone interact. energy: -0.415 local terms energy: -256.301874 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -70.961 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -783.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.125556 (E_RNA) where: Base-Base interactions energy: -544.062 where: short stacking energy: -222.760 Base-Backbone interact. energy: -0.686 local terms energy: -238.376643 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -720.702709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.702709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.702709 (E_RNA) where: Base-Base interactions energy: -484.814 where: short stacking energy: -220.486 Base-Backbone interact. energy: 2.079 local terms energy: -237.967950 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -63.321 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -684.201859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.201859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201859 (E_RNA) where: Base-Base interactions energy: -452.655 where: short stacking energy: -202.470 Base-Backbone interact. energy: -0.331 local terms energy: -231.215355 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -62.849 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -660.972252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.972252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.972252 (E_RNA) where: Base-Base interactions energy: -459.773 where: short stacking energy: -199.329 Base-Backbone interact. energy: -1.219 local terms energy: -199.980524 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -58.257 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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -564.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496151 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -171.577 Base-Backbone interact. energy: -2.153 local terms energy: -194.530351 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -531.482531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482531 (E_RNA) where: Base-Base interactions energy: -352.962 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.971 local terms energy: -177.550151 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -288.494600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.494600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.494600 (E_RNA) where: Base-Base interactions energy: -164.616 where: short stacking energy: -83.352 Base-Backbone interact. energy: -1.037 local terms energy: -122.841633 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -0.142 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -227.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746939 (E_RNA) where: Base-Base interactions energy: -82.945 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.475 local terms energy: -144.327260 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -1.743 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -872.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.588646 (E_RNA) where: Base-Base interactions energy: -613.763 where: short stacking energy: -249.066 Base-Backbone interact. energy: 2.494 local terms energy: -261.319254 where: bonds (distance) C4'-P energy: -52.031 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -791.540358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.540358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.540358 (E_RNA) where: Base-Base interactions energy: -547.078 where: short stacking energy: -209.182 Base-Backbone interact. energy: -1.196 local terms energy: -243.265531 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -69.859 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -771.178354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.178354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.178354 (E_RNA) where: Base-Base interactions energy: -525.171 where: short stacking energy: -219.008 Base-Backbone interact. energy: -1.218 local terms energy: -244.789565 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -706.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.293170 (E_RNA) where: Base-Base interactions energy: -474.795 where: short stacking energy: -197.568 Base-Backbone interact. energy: -2.061 local terms energy: -229.437503 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -691.519839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.519839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.519839 (E_RNA) where: Base-Base interactions energy: -457.856 where: short stacking energy: -202.840 Base-Backbone interact. energy: -0.078 local terms energy: -233.585181 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -63.442 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: 209 Temperature: 1.150000 Total energy: -644.945559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.945559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.945559 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -189.195 Base-Backbone interact. energy: -0.422 local terms energy: -214.712211 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -574.722878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722878 (E_RNA) where: Base-Base interactions energy: -391.685 where: short stacking energy: -177.343 Base-Backbone interact. energy: 0.962 local terms energy: -183.999416 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -543.155377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155377 (E_RNA) where: Base-Base interactions energy: -359.762 where: short stacking energy: -159.391 Base-Backbone interact. energy: -1.519 local terms energy: -181.873890 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -32.717 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -282.204937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.204937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.204937 (E_RNA) where: Base-Base interactions energy: -149.964 where: short stacking energy: -83.189 Base-Backbone interact. energy: 2.192 local terms energy: -134.433002 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -220.709105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709105 (E_RNA) where: Base-Base interactions energy: -102.125 where: short stacking energy: -58.970 Base-Backbone interact. energy: -1.570 local terms energy: -117.014382 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: 2.316 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: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -881.199153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.199153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.199153 (E_RNA) where: Base-Base interactions energy: -620.038 where: short stacking energy: -261.867 Base-Backbone interact. energy: -1.245 local terms energy: -259.916404 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -74.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -808.414992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.414992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.414992 (E_RNA) where: Base-Base interactions energy: -568.012 where: short stacking energy: -234.201 Base-Backbone interact. energy: -0.264 local terms energy: -240.139501 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -37.462 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -767.944629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.944629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.944629 (E_RNA) where: Base-Base interactions energy: -534.824 where: short stacking energy: -238.964 Base-Backbone interact. energy: -0.271 local terms energy: -232.849507 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -716.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.172596 (E_RNA) where: Base-Base interactions energy: -493.369 where: short stacking energy: -211.419 Base-Backbone interact. energy: 0.865 local terms energy: -223.668583 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -680.182170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182170 (E_RNA) where: Base-Base interactions energy: -455.598 where: short stacking energy: -211.767 Base-Backbone interact. energy: 0.637 local terms energy: -225.221110 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -59.671 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -665.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.845778 (E_RNA) where: Base-Base interactions energy: -454.035 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.373 local terms energy: -211.437806 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -56.750 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -582.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227176 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -175.142 Base-Backbone interact. energy: 1.376 local terms energy: -203.388609 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -37.691 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -552.381591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381591 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.191 local terms energy: -173.908376 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -29.745 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -292.918934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.918934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.918934 (E_RNA) where: Base-Base interactions energy: -134.132 where: short stacking energy: -89.532 Base-Backbone interact. energy: -2.189 local terms energy: -156.597960 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -204.362440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.362440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.362440 (E_RNA) where: Base-Base interactions energy: -79.766 where: short stacking energy: -57.619 Base-Backbone interact. energy: -1.636 local terms energy: -122.960573 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: 11.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -882.784487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.784487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.784487 (E_RNA) where: Base-Base interactions energy: -619.802 where: short stacking energy: -257.125 Base-Backbone interact. energy: -1.603 local terms energy: -261.378684 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -77.234 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -826.378652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.378652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.378652 (E_RNA) where: Base-Base interactions energy: -588.175 where: short stacking energy: -246.435 Base-Backbone interact. energy: -0.797 local terms energy: -237.406419 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -75.711 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: 211 Temperature: 1.000000 Total energy: -753.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.061398 (E_RNA) where: Base-Base interactions energy: -516.033 where: short stacking energy: -230.833 Base-Backbone interact. energy: -0.882 local terms energy: -236.146163 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -63.486 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -722.743349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.743349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.743349 (E_RNA) where: Base-Base interactions energy: -495.250 where: short stacking energy: -210.187 Base-Backbone interact. energy: -0.487 local terms energy: -227.006024 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -63.995 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -705.060534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.060534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.060534 (E_RNA) where: Base-Base interactions energy: -490.383 where: short stacking energy: -220.608 Base-Backbone interact. energy: -0.476 local terms energy: -214.201498 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -677.895769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.895769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.895769 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -199.985 Base-Backbone interact. energy: -1.861 local terms energy: -223.365363 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -55.002 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -570.074474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074474 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -168.168 Base-Backbone interact. energy: -2.507 local terms energy: -189.877278 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -38.280 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -569.426559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.426559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426559 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -165.962 Base-Backbone interact. energy: 0.710 local terms energy: -187.262298 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -42.091 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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -281.035603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035603 (E_RNA) where: Base-Base interactions energy: -166.892 where: short stacking energy: -97.851 Base-Backbone interact. energy: 0.553 local terms energy: -114.696524 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -3.501 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -220.634846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634846 (E_RNA) where: Base-Base interactions energy: -77.399 where: short stacking energy: -60.443 Base-Backbone interact. energy: -1.883 local terms energy: -141.353083 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -0.397 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -875.956091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.956091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.956091 (E_RNA) where: Base-Base interactions energy: -611.023 where: short stacking energy: -259.116 Base-Backbone interact. energy: 0.911 local terms energy: -265.843422 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -75.868 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -818.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.430864 (E_RNA) where: Base-Base interactions energy: -581.095 where: short stacking energy: -249.262 Base-Backbone interact. energy: 2.773 local terms energy: -240.109002 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -30.165 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -780.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.730638 (E_RNA) where: Base-Base interactions energy: -530.435 where: short stacking energy: -243.494 Base-Backbone interact. energy: -0.468 local terms energy: -249.827818 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -708.381098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.381098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.381098 (E_RNA) where: Base-Base interactions energy: -463.943 where: short stacking energy: -209.026 Base-Backbone interact. energy: -0.380 local terms energy: -244.057240 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -704.530047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.530047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.530047 (E_RNA) where: Base-Base interactions energy: -462.666 where: short stacking energy: -209.858 Base-Backbone interact. energy: -0.034 local terms energy: -241.829691 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -61.431 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -671.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.255828 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -215.160 Base-Backbone interact. energy: -0.653 local terms energy: -225.978593 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -67.537 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: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -583.040964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040964 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.636 local terms energy: -192.824084 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -45.989 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -558.114959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114959 (E_RNA) where: Base-Base interactions energy: -362.708 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.718 local terms energy: -194.689887 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -44.245 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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -308.704881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.704881 (E_RNA) where: Base-Base interactions energy: -156.430 where: short stacking energy: -106.322 Base-Backbone interact. energy: -1.448 local terms energy: -150.826507 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -14.677 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -191.840191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.840191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.840191 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.590 local terms energy: -123.343791 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -1.250 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: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -892.253382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.253382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.253382 (E_RNA) where: Base-Base interactions energy: -622.318 where: short stacking energy: -266.686 Base-Backbone interact. energy: -1.699 local terms energy: -268.235733 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -81.193 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: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -836.257826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.257826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.257826 (E_RNA) where: Base-Base interactions energy: -582.277 where: short stacking energy: -257.409 Base-Backbone interact. energy: -1.600 local terms energy: -252.380568 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -776.033545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.033545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.033545 (E_RNA) where: Base-Base interactions energy: -529.369 where: short stacking energy: -229.581 Base-Backbone interact. energy: -1.396 local terms energy: -245.268821 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -63.740 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -708.867209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.867209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.867209 (E_RNA) where: Base-Base interactions energy: -482.492 where: short stacking energy: -206.287 Base-Backbone interact. energy: -0.717 local terms energy: -225.658649 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -695.974713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.974713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.974713 (E_RNA) where: Base-Base interactions energy: -472.429 where: short stacking energy: -205.928 Base-Backbone interact. energy: 1.068 local terms energy: -224.612908 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -674.082042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.082042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.082042 (E_RNA) where: Base-Base interactions energy: -469.882 where: short stacking energy: -215.206 Base-Backbone interact. energy: -0.037 local terms energy: -204.163076 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -590.211382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211382 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.526 local terms energy: -194.491627 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -534.958966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.958966 (E_RNA) where: Base-Base interactions energy: -352.377 where: short stacking energy: -144.745 Base-Backbone interact. energy: 1.385 local terms energy: -183.966913 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -23.676 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -268.797725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.797725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.797725 (E_RNA) where: Base-Base interactions energy: -137.275 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.082 local terms energy: -131.440683 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -210.686292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.686292 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -40.824 Base-Backbone interact. energy: -0.535 local terms energy: -156.083765 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: 4.345 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -841.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.505230 (E_RNA) where: Base-Base interactions energy: -591.781 where: short stacking energy: -240.905 Base-Backbone interact. energy: 1.077 local terms energy: -250.800773 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -74.386 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -878.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.985409 (E_RNA) where: Base-Base interactions energy: -620.392 where: short stacking energy: -254.686 Base-Backbone interact. energy: -0.836 local terms energy: -257.757777 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -757.318881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.318881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.318881 (E_RNA) where: Base-Base interactions energy: -520.024 where: short stacking energy: -222.017 Base-Backbone interact. energy: -1.513 local terms energy: -235.782212 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -54.568 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -690.857399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.857399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.857399 (E_RNA) where: Base-Base interactions energy: -499.755 where: short stacking energy: -196.716 Base-Backbone interact. energy: -0.921 local terms energy: -190.180687 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -698.790021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.790021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.790021 (E_RNA) where: Base-Base interactions energy: -473.569 where: short stacking energy: -218.576 Base-Backbone interact. energy: -0.166 local terms energy: -225.055178 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -61.011 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -665.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.963010 (E_RNA) where: Base-Base interactions energy: -458.707 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.242 local terms energy: -207.013617 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -55.802 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -570.999178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.999178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999178 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.537 local terms energy: -191.082410 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -36.965 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -560.070602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070602 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.183 local terms energy: -171.339854 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -42.231 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -229.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.347851 (E_RNA) where: Base-Base interactions energy: -91.106 where: short stacking energy: -81.976 Base-Backbone interact. energy: 0.519 local terms energy: -138.761362 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -5.561 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -216.445910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.445910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.445910 (E_RNA) where: Base-Base interactions energy: -82.730 where: short stacking energy: -71.868 Base-Backbone interact. energy: -0.188 local terms energy: -133.528157 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: 3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -852.521876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.521876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.521876 (E_RNA) where: Base-Base interactions energy: -592.158 where: short stacking energy: -243.073 Base-Backbone interact. energy: -1.686 local terms energy: -258.677621 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -71.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -867.010096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.010096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.010096 (E_RNA) where: Base-Base interactions energy: -610.807 where: short stacking energy: -250.190 Base-Backbone interact. energy: 1.699 local terms energy: -257.902353 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -72.444 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: 215 Temperature: 1.000000 Total energy: -769.557738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.557738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.557738 (E_RNA) where: Base-Base interactions energy: -535.049 where: short stacking energy: -228.557 Base-Backbone interact. energy: -1.518 local terms energy: -232.990357 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -68.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -702.643295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.643295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.643295 (E_RNA) where: Base-Base interactions energy: -479.420 where: short stacking energy: -220.440 Base-Backbone interact. energy: -0.238 local terms energy: -222.986036 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -63.094 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -690.871731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.871731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.871731 (E_RNA) where: Base-Base interactions energy: -472.674 where: short stacking energy: -189.573 Base-Backbone interact. energy: -1.136 local terms energy: -217.061741 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -627.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.016382 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -191.543 Base-Backbone interact. energy: -1.851 local terms energy: -210.106611 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -564.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376803 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -180.686 Base-Backbone interact. energy: -0.464 local terms energy: -197.116053 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -25.508 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -575.489787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489787 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -177.102 Base-Backbone interact. energy: -0.300 local terms energy: -196.504920 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -227.536101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.536101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.536101 (E_RNA) where: Base-Base interactions energy: -86.470 where: short stacking energy: -86.365 Base-Backbone interact. energy: 2.808 local terms energy: -143.874544 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -210.133067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.133067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.133067 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -70.152 Base-Backbone interact. energy: 0.411 local terms energy: -138.691456 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: 3.133 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -860.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.828575 (E_RNA) where: Base-Base interactions energy: -597.027 where: short stacking energy: -262.344 Base-Backbone interact. energy: -0.859 local terms energy: -262.943065 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -76.483 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -826.625244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.625244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.625244 (E_RNA) where: Base-Base interactions energy: -564.878 where: short stacking energy: -243.355 Base-Backbone interact. energy: -0.933 local terms energy: -260.814592 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -753.195329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.195329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.195329 (E_RNA) where: Base-Base interactions energy: -516.392 where: short stacking energy: -218.212 Base-Backbone interact. energy: -1.273 local terms energy: -235.530419 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -722.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.655644 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -223.646 Base-Backbone interact. energy: -0.318 local terms energy: -224.196416 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -67.509 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -670.465370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.465370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.465370 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -192.404 Base-Backbone interact. energy: -1.495 local terms energy: -207.154556 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.243 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -682.802317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.802317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.802317 (E_RNA) where: Base-Base interactions energy: -450.010 where: short stacking energy: -200.514 Base-Backbone interact. energy: -0.021 local terms energy: -232.771445 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -61.137 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -590.306496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306496 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.676 local terms energy: -197.519047 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -565.435234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435234 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.362 local terms energy: -165.775457 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -38.287 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: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -237.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179188 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.647 local terms energy: -129.041194 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: 2.006 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -202.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.279989 (E_RNA) where: Base-Base interactions energy: -57.359 where: short stacking energy: -52.132 Base-Backbone interact. energy: 2.075 local terms energy: -146.995428 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -872.517016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.517016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.517016 (E_RNA) where: Base-Base interactions energy: -612.365 where: short stacking energy: -252.649 Base-Backbone interact. energy: -1.079 local terms energy: -259.072954 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -41.631 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -806.038026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.038026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.038026 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -231.470 Base-Backbone interact. energy: -0.808 local terms energy: -253.622430 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -73.883 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -798.969334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.969334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.969334 (E_RNA) where: Base-Base interactions energy: -559.909 where: short stacking energy: -245.626 Base-Backbone interact. energy: -1.263 local terms energy: -237.797869 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -70.402 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -714.094422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.094422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.094422 (E_RNA) where: Base-Base interactions energy: -495.668 where: short stacking energy: -216.899 Base-Backbone interact. energy: -0.257 local terms energy: -218.169061 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -697.338845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.338845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.338845 (E_RNA) where: Base-Base interactions energy: -467.617 where: short stacking energy: -199.056 Base-Backbone interact. energy: -0.826 local terms energy: -228.896020 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -677.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.425094 (E_RNA) where: Base-Base interactions energy: -449.140 where: short stacking energy: -199.757 Base-Backbone interact. energy: 0.081 local terms energy: -228.366084 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.198 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -579.040335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.040335 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -171.571 Base-Backbone interact. energy: 1.362 local terms energy: -192.549369 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -579.725789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.725789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725789 (E_RNA) where: Base-Base interactions energy: -386.367 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.848 local terms energy: -192.511570 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -226.977450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.977450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.977450 (E_RNA) where: Base-Base interactions energy: -80.805 where: short stacking energy: -60.165 Base-Backbone interact. energy: -1.575 local terms energy: -144.597694 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -208.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.999464 (E_RNA) where: Base-Base interactions energy: -80.639 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.186 local terms energy: -128.174325 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -1.165 tors. eta vs tors. theta energy: -4.918 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -860.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.400912 (E_RNA) where: Base-Base interactions energy: -618.486 where: short stacking energy: -261.275 Base-Backbone interact. energy: -1.699 local terms energy: -240.215240 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -73.598 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -806.252560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.252560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.252560 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -244.517 Base-Backbone interact. energy: -1.231 local terms energy: -244.746487 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -68.759 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -770.964868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.964868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.964868 (E_RNA) where: Base-Base interactions energy: -543.224 where: short stacking energy: -240.411 Base-Backbone interact. energy: -0.237 local terms energy: -227.503847 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -719.445182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.445182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.445182 (E_RNA) where: Base-Base interactions energy: -479.714 where: short stacking energy: -211.060 Base-Backbone interact. energy: -0.239 local terms energy: -239.491394 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -698.271229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.271229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.271229 (E_RNA) where: Base-Base interactions energy: -486.835 where: short stacking energy: -199.109 Base-Backbone interact. energy: 0.509 local terms energy: -211.945125 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -57.763 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: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -703.947199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.947199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.947199 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -218.347 Base-Backbone interact. energy: -0.323 local terms energy: -214.253376 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -64.682 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -587.041909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041909 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.592 local terms energy: -200.305213 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -571.073846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073846 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -173.062 Base-Backbone interact. energy: -2.012 local terms energy: -198.901528 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -255.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.746210 (E_RNA) where: Base-Base interactions energy: -101.692 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.537 local terms energy: -153.517300 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -217.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.687981 (E_RNA) where: Base-Base interactions energy: -88.525 where: short stacking energy: -61.846 Base-Backbone interact. energy: -1.377 local terms energy: -127.785296 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -854.601638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.601638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.601638 (E_RNA) where: Base-Base interactions energy: -597.286 where: short stacking energy: -240.349 Base-Backbone interact. energy: -2.110 local terms energy: -255.205499 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -52.047 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -68.751 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -809.010143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.010143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.010143 (E_RNA) where: Base-Base interactions energy: -558.451 where: short stacking energy: -231.285 Base-Backbone interact. energy: -1.120 local terms energy: -249.439105 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -66.138 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -791.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.986491 (E_RNA) where: Base-Base interactions energy: -558.259 where: short stacking energy: -242.898 Base-Backbone interact. energy: -1.362 local terms energy: -232.365461 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -74.896 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -712.451459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.451459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.451459 (E_RNA) where: Base-Base interactions energy: -493.779 where: short stacking energy: -212.412 Base-Backbone interact. energy: -0.254 local terms energy: -218.418725 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -55.221 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -700.595848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.595848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.595848 (E_RNA) where: Base-Base interactions energy: -479.188 where: short stacking energy: -188.846 Base-Backbone interact. energy: -0.958 local terms energy: -220.449664 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -655.212468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.212468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.212468 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -210.017 Base-Backbone interact. energy: -0.669 local terms energy: -213.520681 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -56.259 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -567.380027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380027 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -177.983 Base-Backbone interact. energy: -0.005 local terms energy: -183.442128 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -40.296 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -595.742275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742275 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -175.077 Base-Backbone interact. energy: 0.680 local terms energy: -189.658183 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -218.692269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.692269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692269 (E_RNA) where: Base-Base interactions energy: -74.405 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.347 local terms energy: -143.941200 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -205.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.481222 (E_RNA) where: Base-Base interactions energy: -79.395 where: short stacking energy: -69.934 Base-Backbone interact. energy: 0.003 local terms energy: -126.089562 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 1.990 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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -836.671704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.671704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.671704 (E_RNA) where: Base-Base interactions energy: -586.906 where: short stacking energy: -249.635 Base-Backbone interact. energy: 0.252 local terms energy: -250.017988 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -68.483 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -828.198405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.198405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.198405 (E_RNA) where: Base-Base interactions energy: -571.343 where: short stacking energy: -254.679 Base-Backbone interact. energy: 3.119 local terms energy: -259.973870 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -72.130 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -801.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.749661 (E_RNA) where: Base-Base interactions energy: -559.617 where: short stacking energy: -233.317 Base-Backbone interact. energy: -0.966 local terms energy: -241.166528 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -68.716 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -763.395970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.395970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.395970 (E_RNA) where: Base-Base interactions energy: -532.967 where: short stacking energy: -241.091 Base-Backbone interact. energy: 0.771 local terms energy: -231.200082 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -701.912000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.912000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.912000 (E_RNA) where: Base-Base interactions energy: -480.219 where: short stacking energy: -206.861 Base-Backbone interact. energy: -0.283 local terms energy: -221.409545 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -623.281879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.281879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.281879 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.688 local terms energy: -210.186994 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -38.140 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -594.439936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439936 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -162.568 Base-Backbone interact. energy: 0.483 local terms energy: -184.390839 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -38.136 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -589.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753580 (E_RNA) where: Base-Base interactions energy: -388.989 where: short stacking energy: -186.716 Base-Backbone interact. energy: -1.146 local terms energy: -199.617972 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -45.687 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -237.110746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110746 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -77.387 Base-Backbone interact. energy: 1.134 local terms energy: -152.751500 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -7.863 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: 220 Temperature: 1.350000 Total energy: -230.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106803 (E_RNA) where: Base-Base interactions energy: -79.359 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.015 local terms energy: -150.732038 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: 7.158 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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -853.900843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.900843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.900843 (E_RNA) where: Base-Base interactions energy: -590.663 where: short stacking energy: -241.146 Base-Backbone interact. energy: -0.519 local terms energy: -262.719182 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -820.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.520020 (E_RNA) where: Base-Base interactions energy: -565.649 where: short stacking energy: -231.084 Base-Backbone interact. energy: -1.003 local terms energy: -253.867244 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -69.927 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -776.980313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.980313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.980313 (E_RNA) where: Base-Base interactions energy: -525.683 where: short stacking energy: -232.163 Base-Backbone interact. energy: -0.742 local terms energy: -250.555415 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -711.620461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.620461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.620461 (E_RNA) where: Base-Base interactions energy: -496.081 where: short stacking energy: -223.623 Base-Backbone interact. energy: -0.459 local terms energy: -215.080458 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -721.546430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.546430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.546430 (E_RNA) where: Base-Base interactions energy: -496.442 where: short stacking energy: -216.028 Base-Backbone interact. energy: -0.320 local terms energy: -224.784508 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -64.845 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: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -634.442963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.442963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.442963 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -182.794 Base-Backbone interact. energy: -0.328 local terms energy: -216.401370 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -58.990 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -590.467119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467119 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.389 local terms energy: -176.299608 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -611.167712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167712 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -178.432 Base-Backbone interact. energy: -1.222 local terms energy: -202.078989 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -237.703432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.703432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.703432 (E_RNA) where: Base-Base interactions energy: -92.748 where: short stacking energy: -57.557 Base-Backbone interact. energy: -1.076 local terms energy: -143.879271 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -7.138 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -207.452492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.452492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.452492 (E_RNA) where: Base-Base interactions energy: -76.786 where: short stacking energy: -67.881 Base-Backbone interact. energy: 1.590 local terms energy: -132.257308 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 11.645 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: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -866.727903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.727903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.727903 (E_RNA) where: Base-Base interactions energy: -604.942 where: short stacking energy: -264.244 Base-Backbone interact. energy: -0.299 local terms energy: -261.487721 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -76.112 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -814.473391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.473391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.473391 (E_RNA) where: Base-Base interactions energy: -574.595 where: short stacking energy: -245.439 Base-Backbone interact. energy: -1.144 local terms energy: -238.733810 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -67.744 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -774.100220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.100220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.100220 (E_RNA) where: Base-Base interactions energy: -540.644 where: short stacking energy: -243.619 Base-Backbone interact. energy: -0.985 local terms energy: -232.471209 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -708.644562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.644562 (E_RNA) where: Base-Base interactions energy: -473.791 where: short stacking energy: -198.128 Base-Backbone interact. energy: -1.598 local terms energy: -233.255440 where: bonds (distance) C4'-P energy: -35.706 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -57.012 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -729.714293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.714293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714293 (E_RNA) where: Base-Base interactions energy: -513.491 where: short stacking energy: -217.661 Base-Backbone interact. energy: 1.088 local terms energy: -217.310965 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -59.431 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -640.602292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.602292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.602292 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -192.425 Base-Backbone interact. energy: -0.555 local terms energy: -195.912317 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -45.416 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -609.103481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.103481 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -174.404 Base-Backbone interact. energy: 0.537 local terms energy: -205.945128 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -53.022 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -570.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472943 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.997 local terms energy: -187.632300 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -41.195 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -230.124464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124464 (E_RNA) where: Base-Base interactions energy: -83.309 where: short stacking energy: -67.912 Base-Backbone interact. energy: 0.825 local terms energy: -147.640548 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -5.229 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: 222 Temperature: 1.350000 Total energy: -214.482860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482860 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.139 local terms energy: -141.556395 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -6.319 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: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -859.597122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.597122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.597122 (E_RNA) where: Base-Base interactions energy: -603.546 where: short stacking energy: -257.679 Base-Backbone interact. energy: -0.666 local terms energy: -255.384983 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -74.053 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -796.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.108647 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -232.851 Base-Backbone interact. energy: 0.154 local terms energy: -254.828713 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -69.243 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -773.069483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.069483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.069483 (E_RNA) where: Base-Base interactions energy: -531.316 where: short stacking energy: -239.763 Base-Backbone interact. energy: 0.656 local terms energy: -242.410093 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -67.439 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -750.527398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.527398 (E_RNA) where: Base-Base interactions energy: -520.226 where: short stacking energy: -213.736 Base-Backbone interact. energy: 0.559 local terms energy: -230.859879 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -31.873 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -698.280027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.280027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.280027 (E_RNA) where: Base-Base interactions energy: -478.543 where: short stacking energy: -217.170 Base-Backbone interact. energy: -0.825 local terms energy: -218.912450 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -647.536802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.536802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.536802 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -201.470 Base-Backbone interact. energy: -0.417 local terms energy: -207.228103 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -596.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667747 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.464 local terms energy: -188.241257 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -40.009 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -575.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673627 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -177.839 Base-Backbone interact. energy: -0.881 local terms energy: -181.717092 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -213.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.023781 (E_RNA) where: Base-Base interactions energy: -57.263 where: short stacking energy: -56.039 Base-Backbone interact. energy: -0.832 local terms energy: -154.929197 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -28.422 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -201.177673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.177673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.177673 (E_RNA) where: Base-Base interactions energy: -64.424 where: short stacking energy: -54.413 Base-Backbone interact. energy: -2.360 local terms energy: -134.393773 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -2.058 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -862.634209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.634209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.634209 (E_RNA) where: Base-Base interactions energy: -605.495 where: short stacking energy: -249.092 Base-Backbone interact. energy: -0.868 local terms energy: -256.270861 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -811.204938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.204938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.204938 (E_RNA) where: Base-Base interactions energy: -555.569 where: short stacking energy: -258.892 Base-Backbone interact. energy: -0.493 local terms energy: -255.142914 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -80.408 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: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -784.563721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.563721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.563721 (E_RNA) where: Base-Base interactions energy: -535.924 where: short stacking energy: -224.183 Base-Backbone interact. energy: -2.130 local terms energy: -246.509530 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -64.886 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -739.521791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.521791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.521791 (E_RNA) where: Base-Base interactions energy: -515.563 where: short stacking energy: -221.745 Base-Backbone interact. energy: 1.267 local terms energy: -225.226572 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -679.969724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.969724 (E_RNA) where: Base-Base interactions energy: -468.410 where: short stacking energy: -190.845 Base-Backbone interact. energy: 1.593 local terms energy: -213.152356 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -625.476327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.476327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.476327 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -201.011 Base-Backbone interact. energy: -1.643 local terms energy: -194.938518 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -51.373 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -565.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971132 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -174.948 Base-Backbone interact. energy: -2.554 local terms energy: -178.766802 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -527.458543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.458543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458543 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.380 local terms energy: -178.536634 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -230.448852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.448852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.448852 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -69.941 Base-Backbone interact. energy: 0.123 local terms energy: -133.345070 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: 3.975 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: 224 Temperature: 1.350000 Total energy: -216.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.043309 (E_RNA) where: Base-Base interactions energy: -70.756 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.317 local terms energy: -144.970523 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -2.937 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -877.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.043685 (E_RNA) where: Base-Base interactions energy: -607.548 where: short stacking energy: -259.667 Base-Backbone interact. energy: -0.809 local terms energy: -268.687233 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -76.316 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -792.280583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.280583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.280583 (E_RNA) where: Base-Base interactions energy: -542.231 where: short stacking energy: -229.112 Base-Backbone interact. energy: -0.569 local terms energy: -249.480971 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -796.872853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.872853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.872853 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -232.932 Base-Backbone interact. energy: -0.636 local terms energy: -247.748869 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -72.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -752.459773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.459773 (E_RNA) where: Base-Base interactions energy: -507.443 where: short stacking energy: -205.687 Base-Backbone interact. energy: -0.782 local terms energy: -244.234464 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -64.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -678.065015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.065015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.065015 (E_RNA) where: Base-Base interactions energy: -445.657 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.690 local terms energy: -231.717968 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -53.700 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -630.543743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.543743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.543743 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -179.911 Base-Backbone interact. energy: 1.044 local terms energy: -214.984830 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -54.655 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -587.439453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439453 (E_RNA) where: Base-Base interactions energy: -375.418 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.491 local terms energy: -211.530337 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -35.428 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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -514.586584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.586584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.586584 (E_RNA) where: Base-Base interactions energy: -328.172 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.878 local terms energy: -187.292635 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -231.928529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.928529 (E_RNA) where: Base-Base interactions energy: -93.540 where: short stacking energy: -79.316 Base-Backbone interact. energy: 0.331 local terms energy: -138.719590 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -237.412994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.412994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.412994 (E_RNA) where: Base-Base interactions energy: -89.477 where: short stacking energy: -82.976 Base-Backbone interact. energy: -0.534 local terms energy: -147.402103 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -867.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.206404 (E_RNA) where: Base-Base interactions energy: -613.572 where: short stacking energy: -252.827 Base-Backbone interact. energy: -1.135 local terms energy: -252.499319 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -69.023 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -793.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.584793 (E_RNA) where: Base-Base interactions energy: -542.311 where: short stacking energy: -238.711 Base-Backbone interact. energy: 0.226 local terms energy: -251.499314 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -75.795 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -796.550995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.550995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.550995 (E_RNA) where: Base-Base interactions energy: -554.887 where: short stacking energy: -243.072 Base-Backbone interact. energy: -1.526 local terms energy: -240.137568 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -74.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -749.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207666 (E_RNA) where: Base-Base interactions energy: -526.583 where: short stacking energy: -213.413 Base-Backbone interact. energy: 1.042 local terms energy: -223.666707 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -63.367 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -679.091810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.091810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.091810 (E_RNA) where: Base-Base interactions energy: -459.612 where: short stacking energy: -195.855 Base-Backbone interact. energy: -0.764 local terms energy: -218.715958 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -35.618 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -631.511763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.511763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511763 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -187.109 Base-Backbone interact. energy: 0.003 local terms energy: -193.848807 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -41.680 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.196507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.196507 (E_RNA) where: Base-Base interactions energy: -337.736 where: short stacking energy: -170.243 Base-Backbone interact. energy: 2.034 local terms energy: -186.495256 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -24.581 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -559.121523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121523 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -152.187 Base-Backbone interact. energy: -1.517 local terms energy: -191.201672 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -223.252697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.252697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252697 (E_RNA) where: Base-Base interactions energy: -77.519 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.514 local terms energy: -145.219519 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -3.810 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -206.557857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.557857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.557857 (E_RNA) where: Base-Base interactions energy: -84.344 where: short stacking energy: -63.528 Base-Backbone interact. energy: 3.166 local terms energy: -125.379929 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -876.783296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.783296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.783296 (E_RNA) where: Base-Base interactions energy: -616.031 where: short stacking energy: -264.985 Base-Backbone interact. energy: 1.147 local terms energy: -261.899165 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -784.463036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.463036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.463036 (E_RNA) where: Base-Base interactions energy: -536.587 where: short stacking energy: -230.737 Base-Backbone interact. energy: -0.308 local terms energy: -247.567596 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -798.724455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.724455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.724455 (E_RNA) where: Base-Base interactions energy: -552.380 where: short stacking energy: -235.689 Base-Backbone interact. energy: -1.045 local terms energy: -245.298740 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -72.900 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: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -705.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.247638 (E_RNA) where: Base-Base interactions energy: -470.692 where: short stacking energy: -194.740 Base-Backbone interact. energy: 0.575 local terms energy: -235.129802 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -60.812 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -751.142264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.142264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.142264 (E_RNA) where: Base-Base interactions energy: -523.255 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.505 local terms energy: -227.382177 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -595.702613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702613 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.555 local terms energy: -208.845144 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -54.987 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -509.024855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.024855 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.669 local terms energy: -194.695102 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -37.363 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -566.321268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321268 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -173.808 Base-Backbone interact. energy: -1.016 local terms energy: -200.378685 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -213.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.510015 (E_RNA) where: Base-Base interactions energy: -66.753 where: short stacking energy: -46.510 Base-Backbone interact. energy: 0.657 local terms energy: -147.413948 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: 0.232 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -211.092218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092218 (E_RNA) where: Base-Base interactions energy: -87.197 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.539 local terms energy: -123.356140 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -7.370 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -865.243858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.243858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.243858 (E_RNA) where: Base-Base interactions energy: -604.003 where: short stacking energy: -256.207 Base-Backbone interact. energy: -1.412 local terms energy: -259.828600 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -76.862 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -775.576893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.576893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.576893 (E_RNA) where: Base-Base interactions energy: -530.990 where: short stacking energy: -225.570 Base-Backbone interact. energy: -1.757 local terms energy: -242.830557 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -64.804 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: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -772.620013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.620013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.620013 (E_RNA) where: Base-Base interactions energy: -533.847 where: short stacking energy: -217.281 Base-Backbone interact. energy: 0.792 local terms energy: -239.565014 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -71.084 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -729.705494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.705494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.705494 (E_RNA) where: Base-Base interactions energy: -506.930 where: short stacking energy: -221.209 Base-Backbone interact. energy: -0.895 local terms energy: -221.880400 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -32.503 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -727.337676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.337676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.337676 (E_RNA) where: Base-Base interactions energy: -505.822 where: short stacking energy: -218.152 Base-Backbone interact. energy: -0.325 local terms energy: -221.190214 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -61.168 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -618.408023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.408023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.408023 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -186.702 Base-Backbone interact. energy: -0.578 local terms energy: -210.155306 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -589.827829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827829 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -167.422 Base-Backbone interact. energy: -1.194 local terms energy: -203.656073 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -43.561 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -486.227693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227693 (E_RNA) where: Base-Base interactions energy: -315.708 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.039 local terms energy: -169.481051 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -228.725610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.725610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.725610 (E_RNA) where: Base-Base interactions energy: -71.370 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.831 local terms energy: -156.524377 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -224.930112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.930112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.930112 (E_RNA) where: Base-Base interactions energy: -88.677 where: short stacking energy: -78.975 Base-Backbone interact. energy: 1.390 local terms energy: -137.642674 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -12.058 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: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -870.863216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.863216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.863216 (E_RNA) where: Base-Base interactions energy: -609.165 where: short stacking energy: -249.286 Base-Backbone interact. energy: -0.193 local terms energy: -261.505839 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -73.220 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -789.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.254985 (E_RNA) where: Base-Base interactions energy: -537.358 where: short stacking energy: -223.853 Base-Backbone interact. energy: -0.997 local terms energy: -250.899787 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -65.567 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -774.479229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.479229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.479229 (E_RNA) where: Base-Base interactions energy: -528.213 where: short stacking energy: -224.201 Base-Backbone interact. energy: -0.282 local terms energy: -245.984005 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -31.915 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -743.999186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.999186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.999186 (E_RNA) where: Base-Base interactions energy: -514.550 where: short stacking energy: -222.717 Base-Backbone interact. energy: -1.045 local terms energy: -228.403677 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -686.362021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.362021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.362021 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.434 local terms energy: -231.529041 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -635.275272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.275272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.275272 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -199.393 Base-Backbone interact. energy: -0.188 local terms energy: -225.670048 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -55.144 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -616.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577408 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -190.446 Base-Backbone interact. energy: 1.872 local terms energy: -180.158684 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -49.483 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: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -481.437317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.437317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.437317 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -143.796 Base-Backbone interact. energy: -0.087 local terms energy: -181.426387 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -218.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.872435 (E_RNA) where: Base-Base interactions energy: -93.642 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.878 local terms energy: -124.352099 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: 8.954 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -227.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.794658 (E_RNA) where: Base-Base interactions energy: -72.005 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.409 local terms energy: -155.380462 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: 0.367 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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -871.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.953310 (E_RNA) where: Base-Base interactions energy: -605.065 where: short stacking energy: -266.248 Base-Backbone interact. energy: -1.650 local terms energy: -265.238486 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -791.820402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.820402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.820402 (E_RNA) where: Base-Base interactions energy: -554.986 where: short stacking energy: -236.643 Base-Backbone interact. energy: -0.032 local terms energy: -236.802819 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -70.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -780.538917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.538917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.538917 (E_RNA) where: Base-Base interactions energy: -534.340 where: short stacking energy: -225.874 Base-Backbone interact. energy: -1.467 local terms energy: -244.732083 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -747.268658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.268658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.268658 (E_RNA) where: Base-Base interactions energy: -514.021 where: short stacking energy: -222.918 Base-Backbone interact. energy: -1.120 local terms energy: -232.127435 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -688.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.667244 (E_RNA) where: Base-Base interactions energy: -485.978 where: short stacking energy: -209.301 Base-Backbone interact. energy: -0.969 local terms energy: -201.719936 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -619.121054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.121054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.121054 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -187.521 Base-Backbone interact. energy: -0.244 local terms energy: -201.008780 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -54.826 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -616.707400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.707400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.707400 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -166.135 Base-Backbone interact. energy: -1.008 local terms energy: -197.234438 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -43.798 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: 230 Temperature: 1.250000 Total energy: -499.329209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329209 (E_RNA) where: Base-Base interactions energy: -307.311 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.461 local terms energy: -191.557028 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -246.139673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.139673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.139673 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -78.297 Base-Backbone interact. energy: 0.601 local terms energy: -127.366942 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: 1.914 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: 230 Temperature: 1.350000 Total energy: -208.093634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.093634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.093634 (E_RNA) where: Base-Base interactions energy: -74.926 where: short stacking energy: -67.091 Base-Backbone interact. energy: -1.411 local terms energy: -131.755643 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: 0.503 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: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -872.826801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.826801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.826801 (E_RNA) where: Base-Base interactions energy: -618.717 where: short stacking energy: -267.726 Base-Backbone interact. energy: -2.020 local terms energy: -252.089883 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -76.664 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -791.453956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.453956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.453956 (E_RNA) where: Base-Base interactions energy: -543.615 where: short stacking energy: -228.977 Base-Backbone interact. energy: -1.853 local terms energy: -245.985928 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -771.596719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.596719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.596719 (E_RNA) where: Base-Base interactions energy: -538.365 where: short stacking energy: -220.204 Base-Backbone interact. energy: -1.862 local terms energy: -231.369783 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -37.611 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -739.704375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.704375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.704375 (E_RNA) where: Base-Base interactions energy: -511.683 where: short stacking energy: -225.188 Base-Backbone interact. energy: -1.182 local terms energy: -226.839846 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -704.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.623351 (E_RNA) where: Base-Base interactions energy: -480.195 where: short stacking energy: -216.519 Base-Backbone interact. energy: -1.596 local terms energy: -222.832526 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -65.927 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -609.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606631 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -185.046 Base-Backbone interact. energy: -1.426 local terms energy: -207.787308 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -611.511719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.511719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511719 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.854 local terms energy: -192.502820 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -459.239414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.239414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.239414 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -123.711 Base-Backbone interact. energy: -0.008 local terms energy: -179.694580 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -27.622 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -228.560392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.560392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.560392 (E_RNA) where: Base-Base interactions energy: -92.836 where: short stacking energy: -83.598 Base-Backbone interact. energy: 0.316 local terms energy: -136.040461 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -206.382211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.382211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.382211 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -64.956 Base-Backbone interact. energy: -0.868 local terms energy: -126.048008 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -1.976 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: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -857.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.293749 (E_RNA) where: Base-Base interactions energy: -601.791 where: short stacking energy: -254.612 Base-Backbone interact. energy: -1.779 local terms energy: -253.723299 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -797.056630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.056630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.056630 (E_RNA) where: Base-Base interactions energy: -546.866 where: short stacking energy: -238.502 Base-Backbone interact. energy: -1.672 local terms energy: -248.518685 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -794.891474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.891474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.891474 (E_RNA) where: Base-Base interactions energy: -538.137 where: short stacking energy: -234.617 Base-Backbone interact. energy: -0.862 local terms energy: -255.893230 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -71.846 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: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -745.448133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.448133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.448133 (E_RNA) where: Base-Base interactions energy: -512.430 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.635 local terms energy: -232.383306 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -62.420 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: 232 Temperature: 1.100000 Total energy: -695.488167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.488167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.488167 (E_RNA) where: Base-Base interactions energy: -460.232 where: short stacking energy: -192.973 Base-Backbone interact. energy: -0.767 local terms energy: -234.489855 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -639.453196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.453196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453196 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -179.567 Base-Backbone interact. energy: 0.861 local terms energy: -213.266216 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -644.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.168331 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -188.199 Base-Backbone interact. energy: 0.393 local terms energy: -204.143429 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -53.414 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -465.137487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.137487 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -133.966 Base-Backbone interact. energy: -1.370 local terms energy: -186.533123 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -20.891 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: 232 Temperature: 1.300000 Total energy: -207.216482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.216482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.216482 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.656 local terms energy: -134.268467 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: 8.931 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: 232 Temperature: 1.350000 Total energy: -208.420130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.420130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.420130 (E_RNA) where: Base-Base interactions energy: -83.518 where: short stacking energy: -79.352 Base-Backbone interact. energy: 0.680 local terms energy: -125.581811 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -8.681 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -870.812666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.812666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.812666 (E_RNA) where: Base-Base interactions energy: -602.498 where: short stacking energy: -254.364 Base-Backbone interact. energy: -2.524 local terms energy: -265.790368 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -78.798 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -817.180625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.180625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.180625 (E_RNA) where: Base-Base interactions energy: -560.024 where: short stacking energy: -242.188 Base-Backbone interact. energy: 0.269 local terms energy: -257.426012 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -77.888 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -772.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.447407 (E_RNA) where: Base-Base interactions energy: -527.417 where: short stacking energy: -233.064 Base-Backbone interact. energy: 0.297 local terms energy: -245.328265 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -68.716 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -721.252923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.252923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.252923 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -199.105 Base-Backbone interact. energy: -0.387 local terms energy: -224.694660 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -689.285038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.285038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.285038 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.671 local terms energy: -215.391749 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -32.359 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: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -674.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.955472 (E_RNA) where: Base-Base interactions energy: -471.159 where: short stacking energy: -201.329 Base-Backbone interact. energy: 0.481 local terms energy: -204.277995 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -614.164404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.164404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.164404 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -195.179 Base-Backbone interact. energy: -1.583 local terms energy: -188.272609 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -460.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.502056 (E_RNA) where: Base-Base interactions energy: -288.557 where: short stacking energy: -133.370 Base-Backbone interact. energy: -1.108 local terms energy: -170.837304 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -235.157951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.157951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.157951 (E_RNA) where: Base-Base interactions energy: -99.044 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.591 local terms energy: -135.523063 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: 0.151 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -199.348173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.348173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.348173 (E_RNA) where: Base-Base interactions energy: -76.888 where: short stacking energy: -68.547 Base-Backbone interact. energy: 0.109 local terms energy: -122.569599 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: 7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -877.113713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.113713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.113713 (E_RNA) where: Base-Base interactions energy: -610.140 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.284 local terms energy: -266.689666 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -80.218 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: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -810.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.872420 (E_RNA) where: Base-Base interactions energy: -555.468 where: short stacking energy: -236.346 Base-Backbone interact. energy: -0.300 local terms energy: -255.103981 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -773.309383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.309383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.309383 (E_RNA) where: Base-Base interactions energy: -539.135 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.711 local terms energy: -233.462721 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -65.556 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -745.668087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.668087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.668087 (E_RNA) where: Base-Base interactions energy: -522.699 where: short stacking energy: -203.831 Base-Backbone interact. energy: -2.072 local terms energy: -220.897462 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -702.992101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.992101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.992101 (E_RNA) where: Base-Base interactions energy: -490.831 where: short stacking energy: -221.445 Base-Backbone interact. energy: 0.402 local terms energy: -212.563433 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -59.465 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -678.641650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.641650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.641650 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -197.060 Base-Backbone interact. energy: 1.063 local terms energy: -217.604384 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -50.629 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: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -604.308542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308542 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -170.281 Base-Backbone interact. energy: -1.061 local terms energy: -189.234444 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -43.780 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -479.839235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.839235 (E_RNA) where: Base-Base interactions energy: -276.418 where: short stacking energy: -142.688 Base-Backbone interact. energy: -1.460 local terms energy: -201.960682 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -222.363607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.363607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.363607 (E_RNA) where: Base-Base interactions energy: -82.676 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.271 local terms energy: -139.416899 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -206.011024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.011024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011024 (E_RNA) where: Base-Base interactions energy: -76.220 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.575 local terms energy: -129.216177 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -4.428 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -868.334840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.334840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.334840 (E_RNA) where: Base-Base interactions energy: -611.257 where: short stacking energy: -252.317 Base-Backbone interact. energy: -1.850 local terms energy: -255.227603 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -71.976 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -787.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.597052 (E_RNA) where: Base-Base interactions energy: -555.918 where: short stacking energy: -224.507 Base-Backbone interact. energy: 1.412 local terms energy: -233.091092 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -779.681797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.681797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.681797 (E_RNA) where: Base-Base interactions energy: -537.835 where: short stacking energy: -236.345 Base-Backbone interact. energy: -1.114 local terms energy: -240.732283 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -72.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -760.836899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.836899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.836899 (E_RNA) where: Base-Base interactions energy: -530.128 where: short stacking energy: -226.699 Base-Backbone interact. energy: -0.329 local terms energy: -230.379408 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -33.821 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -721.571940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.571940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.571940 (E_RNA) where: Base-Base interactions energy: -496.188 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.608 local terms energy: -224.775852 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -657.258394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.258394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.258394 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -190.420 Base-Backbone interact. energy: -0.541 local terms energy: -209.943711 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -570.490059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490059 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -175.860 Base-Backbone interact. energy: -2.352 local terms energy: -191.954063 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -448.474020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.474020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.474020 (E_RNA) where: Base-Base interactions energy: -275.013 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.136 local terms energy: -173.324890 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -25.075 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -226.796531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.796531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.796531 (E_RNA) where: Base-Base interactions energy: -92.658 where: short stacking energy: -73.252 Base-Backbone interact. energy: 2.411 local terms energy: -136.549470 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -199.358464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.358464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.358464 (E_RNA) where: Base-Base interactions energy: -74.469 where: short stacking energy: -69.385 Base-Backbone interact. energy: 0.007 local terms energy: -124.896819 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: 5.478 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -868.502035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.502035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.502035 (E_RNA) where: Base-Base interactions energy: -612.932 where: short stacking energy: -256.118 Base-Backbone interact. energy: -1.218 local terms energy: -254.351933 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -795.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.202809 (E_RNA) where: Base-Base interactions energy: -547.144 where: short stacking energy: -232.351 Base-Backbone interact. energy: 0.041 local terms energy: -248.099612 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -70.045 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -779.385519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.385519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.385519 (E_RNA) where: Base-Base interactions energy: -568.797 where: short stacking energy: -235.069 Base-Backbone interact. energy: -0.858 local terms energy: -209.730929 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -29.103 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -773.400253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.400253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.400253 (E_RNA) where: Base-Base interactions energy: -532.285 where: short stacking energy: -233.192 Base-Backbone interact. energy: -0.106 local terms energy: -241.009056 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -691.874381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.874381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.874381 (E_RNA) where: Base-Base interactions energy: -471.306 where: short stacking energy: -191.211 Base-Backbone interact. energy: 0.015 local terms energy: -220.583292 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -674.674153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.674153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.674153 (E_RNA) where: Base-Base interactions energy: -468.360 where: short stacking energy: -198.512 Base-Backbone interact. energy: 0.133 local terms energy: -206.447251 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -582.884690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.884690 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -166.377 Base-Backbone interact. energy: 2.663 local terms energy: -206.219827 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -36.910 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -460.013444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.013444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.013444 (E_RNA) where: Base-Base interactions energy: -274.955 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.894 local terms energy: -184.164474 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -220.412935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.412935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.412935 (E_RNA) where: Base-Base interactions energy: -75.699 where: short stacking energy: -61.260 Base-Backbone interact. energy: 0.257 local terms energy: -144.971145 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -30.884 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -206.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761652 (E_RNA) where: Base-Base interactions energy: -81.105 where: short stacking energy: -69.521 Base-Backbone interact. energy: -1.631 local terms energy: -124.025622 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: 2.175 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -875.120693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.120693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.120693 (E_RNA) where: Base-Base interactions energy: -618.053 where: short stacking energy: -253.134 Base-Backbone interact. energy: -1.427 local terms energy: -255.641092 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -788.701647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.701647 (E_RNA) where: Base-Base interactions energy: -536.711 where: short stacking energy: -229.840 Base-Backbone interact. energy: -0.390 local terms energy: -251.600672 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -60.802 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -788.267553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.267553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.267553 (E_RNA) where: Base-Base interactions energy: -536.197 where: short stacking energy: -233.885 Base-Backbone interact. energy: -0.864 local terms energy: -251.206478 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -65.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -766.515431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.515431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.515431 (E_RNA) where: Base-Base interactions energy: -519.555 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.292 local terms energy: -246.668425 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -62.344 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -723.054540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.054540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.054540 (E_RNA) where: Base-Base interactions energy: -498.866 where: short stacking energy: -216.404 Base-Backbone interact. energy: -0.439 local terms energy: -223.749927 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -70.777 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -680.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.270981 (E_RNA) where: Base-Base interactions energy: -451.849 where: short stacking energy: -204.057 Base-Backbone interact. energy: -0.792 local terms energy: -227.629746 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -57.421 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -560.657281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657281 (E_RNA) where: Base-Base interactions energy: -365.788 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.596 local terms energy: -194.273688 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -46.835 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: 237 Temperature: 1.250000 Total energy: -461.085441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.085441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.085441 (E_RNA) where: Base-Base interactions energy: -285.466 where: short stacking energy: -124.579 Base-Backbone interact. energy: 3.988 local terms energy: -179.607046 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -23.744 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -224.575292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.575292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.575292 (E_RNA) where: Base-Base interactions energy: -79.827 where: short stacking energy: -65.480 Base-Backbone interact. energy: 1.969 local terms energy: -146.718018 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -221.408689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.408689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408689 (E_RNA) where: Base-Base interactions energy: -85.364 where: short stacking energy: -51.930 Base-Backbone interact. energy: -0.619 local terms energy: -135.425546 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -858.065807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.065807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.065807 (E_RNA) where: Base-Base interactions energy: -597.209 where: short stacking energy: -247.504 Base-Backbone interact. energy: -1.986 local terms energy: -258.870319 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -73.000 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -800.542474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.542474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.542474 (E_RNA) where: Base-Base interactions energy: -555.023 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.833 local terms energy: -243.685813 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -790.322384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.322384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.322384 (E_RNA) where: Base-Base interactions energy: -545.556 where: short stacking energy: -230.044 Base-Backbone interact. energy: -0.185 local terms energy: -244.581798 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -71.849 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -745.791972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.791972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.791972 (E_RNA) where: Base-Base interactions energy: -511.712 where: short stacking energy: -209.291 Base-Backbone interact. energy: -0.013 local terms energy: -234.066460 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -755.820364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.820364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.820364 (E_RNA) where: Base-Base interactions energy: -516.826 where: short stacking energy: -229.250 Base-Backbone interact. energy: 2.007 local terms energy: -241.001403 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -67.156 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: 238 Temperature: 1.150000 Total energy: -664.616312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.616312 (E_RNA) where: Base-Base interactions energy: -447.368 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.903 local terms energy: -216.345444 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -553.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389939 (E_RNA) where: Base-Base interactions energy: -365.025 where: short stacking energy: -158.393 Base-Backbone interact. energy: -1.424 local terms energy: -186.940531 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -39.199 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -473.564837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564837 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -139.244 Base-Backbone interact. energy: -1.895 local terms energy: -177.650879 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -25.465 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: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -241.260466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.260466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.260466 (E_RNA) where: Base-Base interactions energy: -88.266 where: short stacking energy: -87.182 Base-Backbone interact. energy: 0.155 local terms energy: -153.149350 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -3.942 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -205.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.654386 (E_RNA) where: Base-Base interactions energy: -68.169 where: short stacking energy: -59.459 Base-Backbone interact. energy: -1.517 local terms energy: -135.967998 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -0.106 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -861.361395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.361395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.361395 (E_RNA) where: Base-Base interactions energy: -594.622 where: short stacking energy: -258.970 Base-Backbone interact. energy: -1.557 local terms energy: -265.181743 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -77.448 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -808.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.868435 (E_RNA) where: Base-Base interactions energy: -555.610 where: short stacking energy: -238.391 Base-Backbone interact. energy: -1.074 local terms energy: -252.183954 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -56.218 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -72.839 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -757.636511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.636511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.636511 (E_RNA) where: Base-Base interactions energy: -536.077 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.237 local terms energy: -221.322460 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -57.752 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -747.834498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.834498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.834498 (E_RNA) where: Base-Base interactions energy: -526.649 where: short stacking energy: -211.833 Base-Backbone interact. energy: -0.627 local terms energy: -220.559243 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -62.829 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -696.598617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.598617 (E_RNA) where: Base-Base interactions energy: -477.655 where: short stacking energy: -208.018 Base-Backbone interact. energy: -0.950 local terms energy: -217.993547 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -654.260842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.260842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.260842 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.128 local terms energy: -213.267757 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -560.433766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433766 (E_RNA) where: Base-Base interactions energy: -372.465 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.895 local terms energy: -187.074032 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -38.823 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -502.093218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.093218 (E_RNA) where: Base-Base interactions energy: -316.554 where: short stacking energy: -147.484 Base-Backbone interact. energy: -1.505 local terms energy: -184.033539 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -209.590219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590219 (E_RNA) where: Base-Base interactions energy: -78.941 where: short stacking energy: -67.585 Base-Backbone interact. energy: 1.242 local terms energy: -131.891459 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -216.744405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.744405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.744405 (E_RNA) where: Base-Base interactions energy: -76.110 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.967 local terms energy: -139.667746 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -11.281 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -835.889213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.889213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.889213 (E_RNA) where: Base-Base interactions energy: -575.667 where: short stacking energy: -241.486 Base-Backbone interact. energy: -0.113 local terms energy: -260.109461 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -854.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.423086 (E_RNA) where: Base-Base interactions energy: -602.167 where: short stacking energy: -235.864 Base-Backbone interact. energy: -0.537 local terms energy: -251.719211 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -69.119 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -782.935795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.935795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.935795 (E_RNA) where: Base-Base interactions energy: -549.821 where: short stacking energy: -228.871 Base-Backbone interact. energy: -0.395 local terms energy: -232.719621 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -735.909276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.909276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.909276 (E_RNA) where: Base-Base interactions energy: -522.814 where: short stacking energy: -220.512 Base-Backbone interact. energy: -0.899 local terms energy: -212.197027 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -58.332 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: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -642.601908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.601908 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -182.914 Base-Backbone interact. energy: -1.288 local terms energy: -211.433867 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -688.150673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.150673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.150673 (E_RNA) where: Base-Base interactions energy: -472.705 where: short stacking energy: -201.421 Base-Backbone interact. energy: 1.132 local terms energy: -216.577913 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -63.384 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -556.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254136 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.665 local terms energy: -180.096531 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.812 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -507.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.263406 (E_RNA) where: Base-Base interactions energy: -323.116 where: short stacking energy: -146.339 Base-Backbone interact. energy: 1.258 local terms energy: -185.404968 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -36.552 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -212.173093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.173093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.173093 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.505 local terms energy: -141.976160 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: 2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -208.541821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.541821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.541821 (E_RNA) where: Base-Base interactions energy: -71.282 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.390 local terms energy: -136.870676 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 0.791 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -827.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.176834 (E_RNA) where: Base-Base interactions energy: -569.542 where: short stacking energy: -250.201 Base-Backbone interact. energy: 0.854 local terms energy: -258.489253 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -72.177 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -857.514656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.514656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.514656 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -257.315 Base-Backbone interact. energy: -1.000 local terms energy: -239.568557 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -36.041 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -771.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.684245 (E_RNA) where: Base-Base interactions energy: -527.340 where: short stacking energy: -227.131 Base-Backbone interact. energy: -1.024 local terms energy: -243.320067 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -31.595 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -734.515957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.515957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.515957 (E_RNA) where: Base-Base interactions energy: -515.773 where: short stacking energy: -207.078 Base-Backbone interact. energy: -0.981 local terms energy: -217.761528 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -55.885 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -623.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374534 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -180.286 Base-Backbone interact. energy: -1.887 local terms energy: -201.519614 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -44.282 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: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -710.746106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.746106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.746106 (E_RNA) where: Base-Base interactions energy: -486.792 where: short stacking energy: -219.046 Base-Backbone interact. energy: -1.141 local terms energy: -222.812720 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -63.612 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -568.537789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537789 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.478 local terms energy: -184.374408 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.142 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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -528.238810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.238810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238810 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -159.500 Base-Backbone interact. energy: 2.538 local terms energy: -194.846848 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -228.058867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.058867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058867 (E_RNA) where: Base-Base interactions energy: -81.298 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.740 local terms energy: -146.020430 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -4.387 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -191.624602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.624602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.624602 (E_RNA) where: Base-Base interactions energy: -60.052 where: short stacking energy: -55.465 Base-Backbone interact. energy: -0.159 local terms energy: -131.413102 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.091 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -856.014753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.014753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.014753 (E_RNA) where: Base-Base interactions energy: -596.662 where: short stacking energy: -249.110 Base-Backbone interact. energy: -0.969 local terms energy: -258.383531 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -76.330 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -808.342091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.342091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.342091 (E_RNA) where: Base-Base interactions energy: -563.831 where: short stacking energy: -246.121 Base-Backbone interact. energy: 1.923 local terms energy: -246.434114 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -760.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.499299 (E_RNA) where: Base-Base interactions energy: -542.984 where: short stacking energy: -227.201 Base-Backbone interact. energy: 1.522 local terms energy: -219.037810 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -64.340 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -738.614820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.614820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.614820 (E_RNA) where: Base-Base interactions energy: -514.330 where: short stacking energy: -213.121 Base-Backbone interact. energy: -1.410 local terms energy: -222.874932 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -59.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -742.956948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.956948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.956948 (E_RNA) where: Base-Base interactions energy: -524.383 where: short stacking energy: -232.062 Base-Backbone interact. energy: -0.328 local terms energy: -218.245529 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -66.957 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -605.877233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877233 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.079 local terms energy: -216.079486 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -40.789 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: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -559.322832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.322832 (E_RNA) where: Base-Base interactions energy: -353.871 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.501 local terms energy: -204.950545 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -502.232631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.232631 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.264 local terms energy: -169.899052 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -38.382 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: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -220.188040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.188040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.188040 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -65.411 Base-Backbone interact. energy: -2.480 local terms energy: -136.874579 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -205.940126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.940126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940126 (E_RNA) where: Base-Base interactions energy: -65.669 where: short stacking energy: -56.462 Base-Backbone interact. energy: 0.007 local terms energy: -140.277590 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -860.133171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.133171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.133171 (E_RNA) where: Base-Base interactions energy: -611.249 where: short stacking energy: -257.792 Base-Backbone interact. energy: -0.561 local terms energy: -248.323264 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -72.234 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: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -761.871247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.871247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.871247 (E_RNA) where: Base-Base interactions energy: -538.324 where: short stacking energy: -228.117 Base-Backbone interact. energy: -1.836 local terms energy: -221.710884 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -784.738147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.738147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.738147 (E_RNA) where: Base-Base interactions energy: -546.724 where: short stacking energy: -232.916 Base-Backbone interact. energy: 4.758 local terms energy: -242.772564 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -70.995 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: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -705.501003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.501003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.501003 (E_RNA) where: Base-Base interactions energy: -487.469 where: short stacking energy: -223.772 Base-Backbone interact. energy: 0.962 local terms energy: -218.994433 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -56.741 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -725.678912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.678912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.678912 (E_RNA) where: Base-Base interactions energy: -511.025 where: short stacking energy: -211.217 Base-Backbone interact. energy: -0.232 local terms energy: -214.421349 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -59.384 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -627.540671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.540671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.540671 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -180.683 Base-Backbone interact. energy: -0.435 local terms energy: -200.307033 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -596.569651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569651 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -174.452 Base-Backbone interact. energy: -1.887 local terms energy: -193.788545 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -480.775937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.775937 (E_RNA) where: Base-Base interactions energy: -290.493 where: short stacking energy: -144.096 Base-Backbone interact. energy: 1.135 local terms energy: -191.418189 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -31.401 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -264.104725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.104725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.104725 (E_RNA) where: Base-Base interactions energy: -114.512 where: short stacking energy: -93.042 Base-Backbone interact. energy: 0.938 local terms energy: -150.531309 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -9.903 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -225.828921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.828921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.828921 (E_RNA) where: Base-Base interactions energy: -106.220 where: short stacking energy: -53.044 Base-Backbone interact. energy: 0.179 local terms energy: -119.787815 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: 3.637 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -849.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.935635 (E_RNA) where: Base-Base interactions energy: -591.072 where: short stacking energy: -242.507 Base-Backbone interact. energy: -0.924 local terms energy: -257.939334 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -75.007 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -784.758135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.758135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.758135 (E_RNA) where: Base-Base interactions energy: -556.466 where: short stacking energy: -229.420 Base-Backbone interact. energy: -1.869 local terms energy: -226.423233 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -59.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -783.513483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.513483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.513483 (E_RNA) where: Base-Base interactions energy: -537.530 where: short stacking energy: -227.880 Base-Backbone interact. energy: -0.825 local terms energy: -245.158646 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -31.604 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: 244 Temperature: 1.050000 Total energy: -719.250658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.250658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.250658 (E_RNA) where: Base-Base interactions energy: -485.564 where: short stacking energy: -212.613 Base-Backbone interact. energy: -0.537 local terms energy: -233.148924 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -63.652 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -726.831941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.831941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.831941 (E_RNA) where: Base-Base interactions energy: -506.971 where: short stacking energy: -223.172 Base-Backbone interact. energy: -0.032 local terms energy: -219.828847 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -56.211 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -643.583257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.583257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.583257 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -178.014 Base-Backbone interact. energy: 0.088 local terms energy: -215.837957 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -39.380 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.585693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.585693 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.470 local terms energy: -187.141124 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -34.767 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -464.203706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.203706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.203706 (E_RNA) where: Base-Base interactions energy: -298.661 where: short stacking energy: -128.899 Base-Backbone interact. energy: 2.135 local terms energy: -167.677796 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -28.316 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -266.961748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961748 (E_RNA) where: Base-Base interactions energy: -130.162 where: short stacking energy: -72.344 Base-Backbone interact. energy: -1.961 local terms energy: -134.838701 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: 5.594 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -212.976463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.976463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.976463 (E_RNA) where: Base-Base interactions energy: -61.351 where: short stacking energy: -57.277 Base-Backbone interact. energy: -1.874 local terms energy: -149.751644 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: 9.123 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -870.350702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.350702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.350702 (E_RNA) where: Base-Base interactions energy: -601.558 where: short stacking energy: -254.500 Base-Backbone interact. energy: 0.384 local terms energy: -269.176881 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -74.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -800.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.587405 (E_RNA) where: Base-Base interactions energy: -553.356 where: short stacking energy: -242.707 Base-Backbone interact. energy: -0.046 local terms energy: -247.186090 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -770.270423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.270423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.270423 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -225.373 Base-Backbone interact. energy: -0.595 local terms energy: -225.376157 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -744.445660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.445660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.445660 (E_RNA) where: Base-Base interactions energy: -510.852 where: short stacking energy: -212.186 Base-Backbone interact. energy: -1.041 local terms energy: -232.551964 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -61.749 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -725.223826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.223826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.223826 (E_RNA) where: Base-Base interactions energy: -506.040 where: short stacking energy: -233.085 Base-Backbone interact. energy: -0.896 local terms energy: -218.287980 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -28.403 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -655.231387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.231387 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -188.275 Base-Backbone interact. energy: 0.180 local terms energy: -206.658542 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.964732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.964732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964732 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.893 local terms energy: -200.846104 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -43.516 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -506.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.099908 (E_RNA) where: Base-Base interactions energy: -339.102 where: short stacking energy: -150.850 Base-Backbone interact. energy: 0.826 local terms energy: -167.823755 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -33.595 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -214.092705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.092705 (E_RNA) where: Base-Base interactions energy: -63.545 where: short stacking energy: -56.483 Base-Backbone interact. energy: -1.974 local terms energy: -148.573230 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: 4.375 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -204.069932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.069932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.069932 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -50.211 Base-Backbone interact. energy: -1.076 local terms energy: -143.582906 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: 9.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -864.928401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.928401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.928401 (E_RNA) where: Base-Base interactions energy: -613.504 where: short stacking energy: -251.353 Base-Backbone interact. energy: -1.083 local terms energy: -250.341502 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -36.511 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -795.654716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.654716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.654716 (E_RNA) where: Base-Base interactions energy: -557.124 where: short stacking energy: -239.598 Base-Backbone interact. energy: -0.763 local terms energy: -237.768560 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -779.339772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.339772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.339772 (E_RNA) where: Base-Base interactions energy: -533.963 where: short stacking energy: -231.390 Base-Backbone interact. energy: -1.148 local terms energy: -244.229709 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -735.217010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.217010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.217010 (E_RNA) where: Base-Base interactions energy: -507.126 where: short stacking energy: -214.890 Base-Backbone interact. energy: 1.091 local terms energy: -229.181596 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -53.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -704.930575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.930575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.930575 (E_RNA) where: Base-Base interactions energy: -491.113 where: short stacking energy: -209.505 Base-Backbone interact. energy: -0.786 local terms energy: -213.031911 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -53.835 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -684.509359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.509359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.509359 (E_RNA) where: Base-Base interactions energy: -466.049 where: short stacking energy: -203.802 Base-Backbone interact. energy: -0.277 local terms energy: -218.183673 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -56.276 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -589.638719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638719 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -169.183 Base-Backbone interact. energy: -1.222 local terms energy: -187.354619 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -38.387 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -532.407124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407124 (E_RNA) where: Base-Base interactions energy: -341.919 where: short stacking energy: -169.499 Base-Backbone interact. energy: -1.319 local terms energy: -189.168587 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -263.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.008318 (E_RNA) where: Base-Base interactions energy: -132.486 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.340 local terms energy: -130.181602 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -1.728 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -235.399370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.399370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.399370 (E_RNA) where: Base-Base interactions energy: -100.092 where: short stacking energy: -66.839 Base-Backbone interact. energy: -1.091 local terms energy: -134.216824 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -866.849093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.849093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.849093 (E_RNA) where: Base-Base interactions energy: -608.886 where: short stacking energy: -255.570 Base-Backbone interact. energy: -0.744 local terms energy: -257.218642 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -73.555 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -779.980003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.980003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.980003 (E_RNA) where: Base-Base interactions energy: -534.773 where: short stacking energy: -240.207 Base-Backbone interact. energy: -2.153 local terms energy: -243.053578 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -781.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.805005 (E_RNA) where: Base-Base interactions energy: -543.887 where: short stacking energy: -240.203 Base-Backbone interact. energy: -0.329 local terms energy: -237.589669 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -71.305 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: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -735.089507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.089507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.089507 (E_RNA) where: Base-Base interactions energy: -498.063 where: short stacking energy: -220.000 Base-Backbone interact. energy: -1.087 local terms energy: -235.938995 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -56.139 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -729.072291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.072291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.072291 (E_RNA) where: Base-Base interactions energy: -490.912 where: short stacking energy: -210.858 Base-Backbone interact. energy: 0.187 local terms energy: -238.347617 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -688.811898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.811898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.811898 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -204.527 Base-Backbone interact. energy: -0.563 local terms energy: -228.900283 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626366 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.982 local terms energy: -177.412964 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -506.566665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.566665 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -142.043 Base-Backbone interact. energy: 4.722 local terms energy: -200.122253 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -213.479313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.479313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.479313 (E_RNA) where: Base-Base interactions energy: -89.579 where: short stacking energy: -53.841 Base-Backbone interact. energy: -2.164 local terms energy: -121.736187 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: 6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -217.869589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.869589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.869589 (E_RNA) where: Base-Base interactions energy: -75.842 where: short stacking energy: -53.690 Base-Backbone interact. energy: -2.712 local terms energy: -139.315440 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -864.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.972962 (E_RNA) where: Base-Base interactions energy: -607.022 where: short stacking energy: -259.339 Base-Backbone interact. energy: -1.752 local terms energy: -256.199095 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -72.403 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -804.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.126686 (E_RNA) where: Base-Base interactions energy: -560.074 where: short stacking energy: -240.094 Base-Backbone interact. energy: -0.180 local terms energy: -243.872544 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -70.621 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: 248 Temperature: 1.000000 Total energy: -783.359277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.359277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.359277 (E_RNA) where: Base-Base interactions energy: -544.938 where: short stacking energy: -237.931 Base-Backbone interact. energy: -0.894 local terms energy: -237.526926 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -64.954 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -726.501004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.501004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.501004 (E_RNA) where: Base-Base interactions energy: -511.631 where: short stacking energy: -218.288 Base-Backbone interact. energy: 1.108 local terms energy: -215.977858 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -712.782840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.782840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.782840 (E_RNA) where: Base-Base interactions energy: -480.173 where: short stacking energy: -202.017 Base-Backbone interact. energy: -2.457 local terms energy: -230.152236 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -694.507003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.507003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.507003 (E_RNA) where: Base-Base interactions energy: -490.312 where: short stacking energy: -207.292 Base-Backbone interact. energy: -0.021 local terms energy: -204.173832 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -544.051746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051746 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.534 local terms energy: -190.697194 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -36.263 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: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -541.892877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.892877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.892877 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.992 local terms energy: -171.030376 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -214.411558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411558 (E_RNA) where: Base-Base interactions energy: -77.791 where: short stacking energy: -62.278 Base-Backbone interact. energy: -0.238 local terms energy: -136.383191 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: 3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -212.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.571685 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.436 local terms energy: -139.074005 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -1.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -869.601545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.601545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.601545 (E_RNA) where: Base-Base interactions energy: -622.441 where: short stacking energy: -257.713 Base-Backbone interact. energy: 3.770 local terms energy: -250.930252 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -71.773 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -784.285057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.285057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.285057 (E_RNA) where: Base-Base interactions energy: -534.490 where: short stacking energy: -236.444 Base-Backbone interact. energy: -0.372 local terms energy: -249.423870 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -762.694194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.694194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.694194 (E_RNA) where: Base-Base interactions energy: -522.823 where: short stacking energy: -226.267 Base-Backbone interact. energy: -1.567 local terms energy: -238.304284 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -742.941297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.941297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.941297 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -224.520 Base-Backbone interact. energy: -0.234 local terms energy: -218.668153 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -708.050150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.050150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.050150 (E_RNA) where: Base-Base interactions energy: -493.313 where: short stacking energy: -203.971 Base-Backbone interact. energy: -0.642 local terms energy: -214.094906 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -53.582 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -717.847570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.847570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.847570 (E_RNA) where: Base-Base interactions energy: -502.087 where: short stacking energy: -200.446 Base-Backbone interact. energy: 1.583 local terms energy: -217.343894 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -57.664 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -504.860124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.860124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860124 (E_RNA) where: Base-Base interactions energy: -319.742 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.492 local terms energy: -184.626444 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -543.626939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.626939 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.046 local terms energy: -187.698965 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -40.866 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -277.101780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101780 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -92.897 Base-Backbone interact. energy: -1.318 local terms energy: -138.147542 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -201.804084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.804084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804084 (E_RNA) where: Base-Base interactions energy: -81.890 where: short stacking energy: -75.797 Base-Backbone interact. energy: 0.147 local terms energy: -120.060928 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: 1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -875.323829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.323829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.323829 (E_RNA) where: Base-Base interactions energy: -614.354 where: short stacking energy: -257.747 Base-Backbone interact. energy: -0.825 local terms energy: -260.144350 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -72.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -804.032143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.032143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.032143 (E_RNA) where: Base-Base interactions energy: -547.923 where: short stacking energy: -239.826 Base-Backbone interact. energy: 0.318 local terms energy: -256.427471 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -764.452109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.452109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.452109 (E_RNA) where: Base-Base interactions energy: -533.246 where: short stacking energy: -238.298 Base-Backbone interact. energy: -0.449 local terms energy: -230.756920 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -723.493405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.493405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.493405 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -206.157 Base-Backbone interact. energy: -1.038 local terms energy: -226.063940 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -30.316 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -684.749935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.749935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.749935 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -219.378 Base-Backbone interact. energy: -0.849 local terms energy: -195.742866 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -51.560 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -688.424857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.424857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.424857 (E_RNA) where: Base-Base interactions energy: -473.305 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.210 local terms energy: -214.909507 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -55.305 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: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -562.380364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.380364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380364 (E_RNA) where: Base-Base interactions energy: -378.245 where: short stacking energy: -162.958 Base-Backbone interact. energy: 1.153 local terms energy: -185.288660 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -29.728 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: 250 Temperature: 1.250000 Total energy: -512.961118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961118 (E_RNA) where: Base-Base interactions energy: -323.848 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.464 local terms energy: -188.649438 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -208.092100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092100 (E_RNA) where: Base-Base interactions energy: -67.227 where: short stacking energy: -65.978 Base-Backbone interact. energy: -0.543 local terms energy: -140.322487 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -293.438104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.438104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.438104 (E_RNA) where: Base-Base interactions energy: -137.349 where: short stacking energy: -78.401 Base-Backbone interact. energy: -0.940 local terms energy: -155.149544 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -3.693 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -878.873252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.873252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.873252 (E_RNA) where: Base-Base interactions energy: -623.121 where: short stacking energy: -253.582 Base-Backbone interact. energy: -0.075 local terms energy: -255.677285 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -798.423476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.423476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.423476 (E_RNA) where: Base-Base interactions energy: -551.156 where: short stacking energy: -246.985 Base-Backbone interact. energy: -0.064 local terms energy: -247.203555 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -78.034 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -757.076725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.076725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.076725 (E_RNA) where: Base-Base interactions energy: -529.749 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.391 local terms energy: -226.935994 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -65.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -739.984345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.984345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984345 (E_RNA) where: Base-Base interactions energy: -499.087 where: short stacking energy: -219.326 Base-Backbone interact. energy: -1.712 local terms energy: -239.185290 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -57.729 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: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -676.769157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.769157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.769157 (E_RNA) where: Base-Base interactions energy: -457.714 where: short stacking energy: -181.181 Base-Backbone interact. energy: -0.026 local terms energy: -219.029256 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -56.092 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -678.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.982677 (E_RNA) where: Base-Base interactions energy: -472.572 where: short stacking energy: -201.752 Base-Backbone interact. energy: 1.047 local terms energy: -207.457430 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -55.137 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -557.982092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.982092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982092 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -156.952 Base-Backbone interact. energy: -1.270 local terms energy: -197.013870 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -528.782359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782359 (E_RNA) where: Base-Base interactions energy: -346.146 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.372 local terms energy: -182.264360 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -41.611 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -226.179293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.179293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.179293 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -58.681 Base-Backbone interact. energy: -0.860 local terms energy: -153.515870 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: 0.257 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -291.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.452160 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -75.886 Base-Backbone interact. energy: 0.583 local terms energy: -142.181017 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -3.980 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -871.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.347682 (E_RNA) where: Base-Base interactions energy: -619.945 where: short stacking energy: -254.024 Base-Backbone interact. energy: -0.401 local terms energy: -251.001575 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -808.513561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.513561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.513561 (E_RNA) where: Base-Base interactions energy: -563.293 where: short stacking energy: -237.793 Base-Backbone interact. energy: -0.182 local terms energy: -245.037907 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -761.334843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.334843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.334843 (E_RNA) where: Base-Base interactions energy: -515.509 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.818 local terms energy: -245.008082 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -32.804 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -761.680063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.680063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.680063 (E_RNA) where: Base-Base interactions energy: -534.633 where: short stacking energy: -218.488 Base-Backbone interact. energy: 0.710 local terms energy: -227.756894 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -702.505561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.505561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.505561 (E_RNA) where: Base-Base interactions energy: -487.345 where: short stacking energy: -218.858 Base-Backbone interact. energy: 1.491 local terms energy: -216.651230 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -676.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.500281 (E_RNA) where: Base-Base interactions energy: -469.336 where: short stacking energy: -176.122 Base-Backbone interact. energy: -1.132 local terms energy: -206.032479 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.186 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -565.931933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931933 (E_RNA) where: Base-Base interactions energy: -371.439 where: short stacking energy: -155.761 Base-Backbone interact. energy: -1.826 local terms energy: -192.666395 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -31.226 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -486.859342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.859342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859342 (E_RNA) where: Base-Base interactions energy: -288.115 where: short stacking energy: -150.627 Base-Backbone interact. energy: 1.330 local terms energy: -200.074101 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -236.618301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.618301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.618301 (E_RNA) where: Base-Base interactions energy: -105.851 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.338 local terms energy: -130.429041 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: 1.721 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -296.702582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.702582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.702582 (E_RNA) where: Base-Base interactions energy: -147.090 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.197 local terms energy: -149.415703 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -861.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.161872 (E_RNA) where: Base-Base interactions energy: -601.010 where: short stacking energy: -254.603 Base-Backbone interact. energy: -1.635 local terms energy: -258.516128 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -70.431 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -816.002403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.002403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.002403 (E_RNA) where: Base-Base interactions energy: -561.322 where: short stacking energy: -246.227 Base-Backbone interact. energy: 2.114 local terms energy: -256.794907 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -72.189 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -762.127889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.127889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.127889 (E_RNA) where: Base-Base interactions energy: -530.393 where: short stacking energy: -227.166 Base-Backbone interact. energy: -1.113 local terms energy: -230.621984 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -751.326689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.326689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.326689 (E_RNA) where: Base-Base interactions energy: -527.447 where: short stacking energy: -228.375 Base-Backbone interact. energy: -1.023 local terms energy: -222.856720 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -716.005539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.005539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.005539 (E_RNA) where: Base-Base interactions energy: -504.733 where: short stacking energy: -210.481 Base-Backbone interact. energy: -0.038 local terms energy: -211.234323 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -674.293070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.293070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.293070 (E_RNA) where: Base-Base interactions energy: -453.799 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.595 local terms energy: -219.898946 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -592.541664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541664 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -172.253 Base-Backbone interact. energy: -1.591 local terms energy: -183.074656 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -33.405 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -510.626098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626098 (E_RNA) where: Base-Base interactions energy: -308.815 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.620 local terms energy: -201.190873 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.422 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -219.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.223528 (E_RNA) where: Base-Base interactions energy: -85.647 where: short stacking energy: -75.375 Base-Backbone interact. energy: 0.174 local terms energy: -133.750858 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -309.333251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.333251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.333251 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -102.307 Base-Backbone interact. energy: 0.200 local terms energy: -139.882921 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -9.698 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -856.926750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.926750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.926750 (E_RNA) where: Base-Base interactions energy: -611.502 where: short stacking energy: -254.377 Base-Backbone interact. energy: 4.382 local terms energy: -249.806602 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -787.611904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.611904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.611904 (E_RNA) where: Base-Base interactions energy: -528.011 where: short stacking energy: -233.550 Base-Backbone interact. energy: -0.090 local terms energy: -259.510375 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -67.719 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -759.421352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.421352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.421352 (E_RNA) where: Base-Base interactions energy: -526.134 where: short stacking energy: -234.995 Base-Backbone interact. energy: 4.963 local terms energy: -238.250469 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -739.118447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.118447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.118447 (E_RNA) where: Base-Base interactions energy: -520.056 where: short stacking energy: -217.901 Base-Backbone interact. energy: -0.683 local terms energy: -218.379715 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -57.029 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -680.648065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.648065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.648065 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -202.536 Base-Backbone interact. energy: -0.659 local terms energy: -211.227162 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -680.424357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.424357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.424357 (E_RNA) where: Base-Base interactions energy: -470.831 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.524 local terms energy: -209.070107 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -557.977666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977666 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -153.004 Base-Backbone interact. energy: -1.458 local terms energy: -190.291057 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -38.134 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -466.048933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.048933 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.485 local terms energy: -192.993613 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -36.075 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -340.519379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519379 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.957 local terms energy: -165.248199 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -16.728 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -205.274711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.274711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.274711 (E_RNA) where: Base-Base interactions energy: -82.925 where: short stacking energy: -68.241 Base-Backbone interact. energy: 1.432 local terms energy: -123.781001 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: 7.039 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -876.445188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.445188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.445188 (E_RNA) where: Base-Base interactions energy: -612.778 where: short stacking energy: -246.140 Base-Backbone interact. energy: -1.399 local terms energy: -262.268591 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -802.224092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.224092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.224092 (E_RNA) where: Base-Base interactions energy: -552.616 where: short stacking energy: -235.238 Base-Backbone interact. energy: 0.652 local terms energy: -250.259475 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -775.658793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.658793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.658793 (E_RNA) where: Base-Base interactions energy: -529.589 where: short stacking energy: -236.210 Base-Backbone interact. energy: -0.593 local terms energy: -245.476287 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -68.539 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: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -744.195242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.195242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.195242 (E_RNA) where: Base-Base interactions energy: -518.972 where: short stacking energy: -220.993 Base-Backbone interact. energy: -0.234 local terms energy: -224.988793 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -55.869 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -690.275101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.275101 (E_RNA) where: Base-Base interactions energy: -480.966 where: short stacking energy: -194.428 Base-Backbone interact. energy: -0.877 local terms energy: -208.432550 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -53.558 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -680.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.437673 (E_RNA) where: Base-Base interactions energy: -461.500 where: short stacking energy: -190.979 Base-Backbone interact. energy: -0.706 local terms energy: -218.232378 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -585.243571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.243571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243571 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.423 local terms energy: -192.398044 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -502.753470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753470 (E_RNA) where: Base-Base interactions energy: -308.334 where: short stacking energy: -158.965 Base-Backbone interact. energy: 0.439 local terms energy: -194.858959 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -50.062 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: 255 Temperature: 1.300000 Total energy: -386.525666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.525666 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -109.394 Base-Backbone interact. energy: 0.273 local terms energy: -162.974661 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -22.845 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: 255 Temperature: 1.350000 Total energy: -239.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.681706 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -81.285 Base-Backbone interact. energy: -0.074 local terms energy: -154.302351 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -17.404 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -858.096426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.096426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.096426 (E_RNA) where: Base-Base interactions energy: -608.658 where: short stacking energy: -245.681 Base-Backbone interact. energy: 0.564 local terms energy: -250.002499 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -68.118 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -794.766713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.766713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.766713 (E_RNA) where: Base-Base interactions energy: -544.896 where: short stacking energy: -240.877 Base-Backbone interact. energy: -0.455 local terms energy: -249.415057 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -768.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.793961 (E_RNA) where: Base-Base interactions energy: -533.337 where: short stacking energy: -212.673 Base-Backbone interact. energy: -3.510 local terms energy: -231.947310 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -733.557096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.557096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.557096 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -218.325 Base-Backbone interact. energy: -0.810 local terms energy: -229.955536 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -64.033 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -717.842858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.842858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.842858 (E_RNA) where: Base-Base interactions energy: -491.152 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.219 local terms energy: -226.472238 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -56.518 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -662.856501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.856501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.856501 (E_RNA) where: Base-Base interactions energy: -457.055 where: short stacking energy: -182.847 Base-Backbone interact. energy: -0.772 local terms energy: -205.028864 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -46.307 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: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -571.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296863 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -164.336 Base-Backbone interact. energy: -1.005 local terms energy: -185.879909 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.587 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -483.192516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.192516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192516 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.862 local terms energy: -171.307092 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.630 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -366.217912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.217912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.217912 (E_RNA) where: Base-Base interactions energy: -219.825 where: short stacking energy: -124.458 Base-Backbone interact. energy: -1.550 local terms energy: -144.843520 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -14.451 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -198.615015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.615015 (E_RNA) where: Base-Base interactions energy: -78.735 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.857 local terms energy: -119.023551 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: 13.363 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -882.255725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.255725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.255725 (E_RNA) where: Base-Base interactions energy: -624.270 where: short stacking energy: -262.807 Base-Backbone interact. energy: 0.888 local terms energy: -258.872801 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -71.327 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -785.081901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.081901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.081901 (E_RNA) where: Base-Base interactions energy: -535.384 where: short stacking energy: -236.082 Base-Backbone interact. energy: -0.606 local terms energy: -249.092039 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -74.084 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -785.805861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.805861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.805861 (E_RNA) where: Base-Base interactions energy: -534.931 where: short stacking energy: -246.251 Base-Backbone interact. energy: 0.062 local terms energy: -250.936928 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -73.019 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -738.849829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.849829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.849829 (E_RNA) where: Base-Base interactions energy: -515.886 where: short stacking energy: -228.387 Base-Backbone interact. energy: 1.511 local terms energy: -224.474721 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -54.996 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -715.947509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.947509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.947509 (E_RNA) where: Base-Base interactions energy: -505.476 where: short stacking energy: -202.177 Base-Backbone interact. energy: 1.185 local terms energy: -211.656454 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -661.478272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.478272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.478272 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -198.103 Base-Backbone interact. energy: -0.467 local terms energy: -213.327909 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -638.535387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.535387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.535387 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -169.291 Base-Backbone interact. energy: -1.114 local terms energy: -195.159268 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -43.089 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -509.589269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.589269 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -160.908 Base-Backbone interact. energy: 0.354 local terms energy: -182.774636 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -37.754 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -367.480356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.480356 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.674 local terms energy: -160.110753 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -202.622853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.622853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.622853 (E_RNA) where: Base-Base interactions energy: -76.826 where: short stacking energy: -57.559 Base-Backbone interact. energy: 0.751 local terms energy: -126.547588 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: 11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -884.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.480889 (E_RNA) where: Base-Base interactions energy: -622.029 where: short stacking energy: -259.642 Base-Backbone interact. energy: -1.171 local terms energy: -261.281196 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -77.346 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -805.067642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.067642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.067642 (E_RNA) where: Base-Base interactions energy: -548.702 where: short stacking energy: -229.928 Base-Backbone interact. energy: -1.510 local terms energy: -254.855485 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -784.479610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.479610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.479610 (E_RNA) where: Base-Base interactions energy: -536.131 where: short stacking energy: -245.002 Base-Backbone interact. energy: -0.152 local terms energy: -248.196215 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -72.801 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: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -737.694832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.694832 (E_RNA) where: Base-Base interactions energy: -492.041 where: short stacking energy: -220.472 Base-Backbone interact. energy: -1.346 local terms energy: -244.307966 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -684.604952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.604952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.604952 (E_RNA) where: Base-Base interactions energy: -471.806 where: short stacking energy: -199.216 Base-Backbone interact. energy: 6.044 local terms energy: -218.843251 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -54.208 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -710.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.137916 (E_RNA) where: Base-Base interactions energy: -484.031 where: short stacking energy: -206.302 Base-Backbone interact. energy: -0.526 local terms energy: -225.580521 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -673.213854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.213854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.213854 (E_RNA) where: Base-Base interactions energy: -479.850 where: short stacking energy: -186.150 Base-Backbone interact. energy: -1.677 local terms energy: -191.687195 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -44.814 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -483.117277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.117277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.117277 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.490 local terms energy: -186.659004 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -419.144233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.144233 (E_RNA) where: Base-Base interactions energy: -252.822 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.703 local terms energy: -165.619407 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -28.004 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -193.294800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.294800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.294800 (E_RNA) where: Base-Base interactions energy: -54.000 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.732 local terms energy: -138.562928 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: 4.400 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -867.539718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.539718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.539718 (E_RNA) where: Base-Base interactions energy: -610.001 where: short stacking energy: -260.310 Base-Backbone interact. energy: -1.369 local terms energy: -256.170028 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -71.313 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -786.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.536271 (E_RNA) where: Base-Base interactions energy: -547.779 where: short stacking energy: -234.024 Base-Backbone interact. energy: -0.829 local terms energy: -237.928060 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -784.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.074232 (E_RNA) where: Base-Base interactions energy: -534.995 where: short stacking energy: -233.113 Base-Backbone interact. energy: -1.022 local terms energy: -248.056889 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -732.034216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.034216 (E_RNA) where: Base-Base interactions energy: -498.458 where: short stacking energy: -212.578 Base-Backbone interact. energy: -1.720 local terms energy: -231.856128 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -64.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -661.368796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.368796 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.505 local terms energy: -214.435939 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -47.537 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: 259 Temperature: 1.150000 Total energy: -719.432184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.432184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.432184 (E_RNA) where: Base-Base interactions energy: -500.939 where: short stacking energy: -204.259 Base-Backbone interact. energy: -1.701 local terms energy: -216.791903 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -56.524 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -679.852951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.852951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.852951 (E_RNA) where: Base-Base interactions energy: -478.143 where: short stacking energy: -187.058 Base-Backbone interact. energy: 1.334 local terms energy: -203.044335 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -59.462 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: 259 Temperature: 1.250000 Total energy: -488.594932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.594932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594932 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -152.598 Base-Backbone interact. energy: 0.334 local terms energy: -173.411071 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.602 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -387.818134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818134 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -131.936 Base-Backbone interact. energy: -0.657 local terms energy: -176.229050 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -201.914016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.914016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.914016 (E_RNA) where: Base-Base interactions energy: -74.905 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.926 local terms energy: -126.083185 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: 8.020 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -864.947708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.947708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.947708 (E_RNA) where: Base-Base interactions energy: -615.748 where: short stacking energy: -250.480 Base-Backbone interact. energy: -0.751 local terms energy: -248.448776 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -38.284 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -773.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.762651 (E_RNA) where: Base-Base interactions energy: -532.058 where: short stacking energy: -228.006 Base-Backbone interact. energy: -1.671 local terms energy: -240.033992 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -68.524 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -783.450957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.450957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.450957 (E_RNA) where: Base-Base interactions energy: -543.038 where: short stacking energy: -239.787 Base-Backbone interact. energy: -0.914 local terms energy: -239.498529 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -727.253294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.253294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.253294 (E_RNA) where: Base-Base interactions energy: -496.810 where: short stacking energy: -205.088 Base-Backbone interact. energy: -0.275 local terms energy: -230.167990 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -711.240413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.240413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.240413 (E_RNA) where: Base-Base interactions energy: -491.895 where: short stacking energy: -208.619 Base-Backbone interact. energy: -0.858 local terms energy: -218.486606 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -57.412 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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -661.692912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.692912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.692912 (E_RNA) where: Base-Base interactions energy: -458.640 where: short stacking energy: -203.980 Base-Backbone interact. energy: -0.369 local terms energy: -202.683697 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -52.086 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -722.072421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.072421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.072421 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -198.257 Base-Backbone interact. energy: -1.872 local terms energy: -202.098676 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -56.292 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: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -470.296319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.296319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.296319 (E_RNA) where: Base-Base interactions energy: -293.073 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.528 local terms energy: -176.695149 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -344.420223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.420223 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -119.926 Base-Backbone interact. energy: 2.398 local terms energy: -134.469146 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -24.450 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -225.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.365220 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -65.648 Base-Backbone interact. energy: -2.077 local terms energy: -124.916889 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -868.857946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.857946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.857946 (E_RNA) where: Base-Base interactions energy: -620.950 where: short stacking energy: -257.058 Base-Backbone interact. energy: -0.022 local terms energy: -247.885565 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -76.172 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: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -805.417110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.417110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.417110 (E_RNA) where: Base-Base interactions energy: -561.168 where: short stacking energy: -237.331 Base-Backbone interact. energy: -0.502 local terms energy: -243.746704 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -764.746667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.746667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.746667 (E_RNA) where: Base-Base interactions energy: -519.208 where: short stacking energy: -220.336 Base-Backbone interact. energy: -0.101 local terms energy: -245.437199 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -67.554 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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -756.993367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.993367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.993367 (E_RNA) where: Base-Base interactions energy: -525.043 where: short stacking energy: -214.732 Base-Backbone interact. energy: -0.332 local terms energy: -231.617847 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -697.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.759135 (E_RNA) where: Base-Base interactions energy: -471.377 where: short stacking energy: -221.046 Base-Backbone interact. energy: -0.412 local terms energy: -225.970099 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -717.820203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.820203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.820203 (E_RNA) where: Base-Base interactions energy: -495.316 where: short stacking energy: -202.120 Base-Backbone interact. energy: -0.187 local terms energy: -222.316801 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -54.828 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: 261 Temperature: 1.200000 Total energy: -646.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.516289 (E_RNA) where: Base-Base interactions energy: -463.962 where: short stacking energy: -201.637 Base-Backbone interact. energy: 0.424 local terms energy: -182.978615 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.120 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -466.328202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.328202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.328202 (E_RNA) where: Base-Base interactions energy: -307.476 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.278 local terms energy: -158.574504 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -369.182560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.182560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.182560 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -108.910 Base-Backbone interact. energy: -1.709 local terms energy: -163.035924 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -18.400 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -219.033973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.033973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033973 (E_RNA) where: Base-Base interactions energy: -93.464 where: short stacking energy: -83.800 Base-Backbone interact. energy: 0.472 local terms energy: -126.042134 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: 6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -873.461468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.461468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.461468 (E_RNA) where: Base-Base interactions energy: -623.903 where: short stacking energy: -260.698 Base-Backbone interact. energy: -2.263 local terms energy: -247.295313 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -69.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -800.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.191731 (E_RNA) where: Base-Base interactions energy: -547.218 where: short stacking energy: -235.150 Base-Backbone interact. energy: -0.861 local terms energy: -252.112567 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -770.832480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.832480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.832480 (E_RNA) where: Base-Base interactions energy: -535.212 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.677 local terms energy: -234.944037 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -69.870 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: 262 Temperature: 1.050000 Total energy: -763.308314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.308314 (E_RNA) where: Base-Base interactions energy: -528.833 where: short stacking energy: -224.828 Base-Backbone interact. energy: -0.276 local terms energy: -234.199440 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -35.894 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -743.780957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.780957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.780957 (E_RNA) where: Base-Base interactions energy: -517.854 where: short stacking energy: -216.875 Base-Backbone interact. energy: -0.439 local terms energy: -225.488308 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.134 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -672.242764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.242764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.242764 (E_RNA) where: Base-Base interactions energy: -454.692 where: short stacking energy: -204.952 Base-Backbone interact. energy: -0.729 local terms energy: -216.821319 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -632.430977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.430977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.430977 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -183.492 Base-Backbone interact. energy: 0.879 local terms energy: -196.046048 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -470.796856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.796856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.796856 (E_RNA) where: Base-Base interactions energy: -281.245 where: short stacking energy: -133.538 Base-Backbone interact. energy: -1.055 local terms energy: -188.497169 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -360.402244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.402244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.402244 (E_RNA) where: Base-Base interactions energy: -190.440 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.143 local terms energy: -169.819715 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -18.598 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: 262 Temperature: 1.350000 Total energy: -196.791187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.791187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.791187 (E_RNA) where: Base-Base interactions energy: -70.333 where: short stacking energy: -64.651 Base-Backbone interact. energy: 0.202 local terms energy: -126.660034 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: 3.671 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -870.300612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.300612 (E_RNA) where: Base-Base interactions energy: -613.076 where: short stacking energy: -260.286 Base-Backbone interact. energy: 2.073 local terms energy: -259.297106 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -76.551 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -801.626335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.626335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.626335 (E_RNA) where: Base-Base interactions energy: -552.216 where: short stacking energy: -230.393 Base-Backbone interact. energy: 0.287 local terms energy: -249.697329 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -70.321 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -764.781246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.781246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.781246 (E_RNA) where: Base-Base interactions energy: -532.406 where: short stacking energy: -223.995 Base-Backbone interact. energy: -0.359 local terms energy: -232.016306 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -769.906242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.906242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.906242 (E_RNA) where: Base-Base interactions energy: -543.570 where: short stacking energy: -220.560 Base-Backbone interact. energy: 1.319 local terms energy: -227.655597 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -60.799 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -741.019660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.019660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.019660 (E_RNA) where: Base-Base interactions energy: -516.110 where: short stacking energy: -205.781 Base-Backbone interact. energy: 0.239 local terms energy: -225.148458 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -57.452 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -671.917043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.917043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.917043 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -203.566 Base-Backbone interact. energy: -0.462 local terms energy: -221.509111 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -635.566370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.566370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.566370 (E_RNA) where: Base-Base interactions energy: -441.008 where: short stacking energy: -187.365 Base-Backbone interact. energy: -1.902 local terms energy: -192.656249 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -476.527024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.527024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.527024 (E_RNA) where: Base-Base interactions energy: -297.159 where: short stacking energy: -146.939 Base-Backbone interact. energy: -2.871 local terms energy: -176.497625 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -25.879 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: 263 Temperature: 1.300000 Total energy: -354.439646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.439646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.439646 (E_RNA) where: Base-Base interactions energy: -193.175 where: short stacking energy: -97.109 Base-Backbone interact. energy: -1.214 local terms energy: -160.049992 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -15.750 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: 263 Temperature: 1.350000 Total energy: -203.423670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.423670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.423670 (E_RNA) where: Base-Base interactions energy: -78.528 where: short stacking energy: -56.300 Base-Backbone interact. energy: 3.544 local terms energy: -128.439855 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: 7.507 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -875.340418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.340418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.340418 (E_RNA) where: Base-Base interactions energy: -619.377 where: short stacking energy: -263.363 Base-Backbone interact. energy: -0.823 local terms energy: -255.141219 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -73.797 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: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -795.501997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.501997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.501997 (E_RNA) where: Base-Base interactions energy: -543.893 where: short stacking energy: -235.610 Base-Backbone interact. energy: -1.352 local terms energy: -250.257178 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -785.870461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.870461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.870461 (E_RNA) where: Base-Base interactions energy: -539.276 where: short stacking energy: -240.312 Base-Backbone interact. energy: -0.566 local terms energy: -246.028794 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -70.835 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: 264 Temperature: 1.050000 Total energy: -747.623378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.623378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.623378 (E_RNA) where: Base-Base interactions energy: -521.367 where: short stacking energy: -203.911 Base-Backbone interact. energy: 1.022 local terms energy: -227.278088 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -737.510356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.510356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.510356 (E_RNA) where: Base-Base interactions energy: -518.621 where: short stacking energy: -195.445 Base-Backbone interact. energy: -1.299 local terms energy: -217.590511 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -56.983 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: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -681.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.309307 (E_RNA) where: Base-Base interactions energy: -471.745 where: short stacking energy: -211.424 Base-Backbone interact. energy: -0.836 local terms energy: -208.727531 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -656.096852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.096852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.096852 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -179.654 Base-Backbone interact. energy: -1.097 local terms energy: -211.922275 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -54.756 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -444.131266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.131266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131266 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.625 local terms energy: -175.904321 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -26.660 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -354.576806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576806 (E_RNA) where: Base-Base interactions energy: -196.078 where: short stacking energy: -95.804 Base-Backbone interact. energy: -0.813 local terms energy: -157.686188 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -192.194781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.194781 (E_RNA) where: Base-Base interactions energy: -61.366 where: short stacking energy: -58.057 Base-Backbone interact. energy: -0.813 local terms energy: -130.015958 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -862.515455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.515455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.515455 (E_RNA) where: Base-Base interactions energy: -602.265 where: short stacking energy: -246.538 Base-Backbone interact. energy: -3.482 local terms energy: -256.768146 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -75.307 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -802.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.500790 (E_RNA) where: Base-Base interactions energy: -554.981 where: short stacking energy: -253.866 Base-Backbone interact. energy: 0.455 local terms energy: -247.974578 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -763.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.280979 (E_RNA) where: Base-Base interactions energy: -527.446 where: short stacking energy: -226.073 Base-Backbone interact. energy: -0.146 local terms energy: -235.688645 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -66.619 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -706.996623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.996623 (E_RNA) where: Base-Base interactions energy: -496.586 where: short stacking energy: -199.495 Base-Backbone interact. energy: -2.656 local terms energy: -207.755237 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -718.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.505268 (E_RNA) where: Base-Base interactions energy: -492.209 where: short stacking energy: -193.551 Base-Backbone interact. energy: -0.684 local terms energy: -225.612323 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -57.757 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -668.881194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.881194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.881194 (E_RNA) where: Base-Base interactions energy: -462.857 where: short stacking energy: -202.108 Base-Backbone interact. energy: 0.519 local terms energy: -206.542819 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -27.891 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -661.355569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.355569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.355569 (E_RNA) where: Base-Base interactions energy: -458.521 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.204 local terms energy: -202.630454 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -59.334 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -489.102381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.102381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102381 (E_RNA) where: Base-Base interactions energy: -295.276 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.723 local terms energy: -193.103037 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -353.399795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399795 (E_RNA) where: Base-Base interactions energy: -190.585 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.950 local terms energy: -161.865561 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -206.976778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.976778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.976778 (E_RNA) where: Base-Base interactions energy: -75.918 where: short stacking energy: -57.043 Base-Backbone interact. energy: 0.687 local terms energy: -131.745371 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 7.164 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -863.320917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.320917 (E_RNA) where: Base-Base interactions energy: -618.504 where: short stacking energy: -256.493 Base-Backbone interact. energy: -1.516 local terms energy: -243.300230 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -72.335 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -787.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.777888 (E_RNA) where: Base-Base interactions energy: -541.154 where: short stacking energy: -232.250 Base-Backbone interact. energy: -0.182 local terms energy: -246.442211 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -71.413 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -775.770704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.770704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.770704 (E_RNA) where: Base-Base interactions energy: -538.508 where: short stacking energy: -218.939 Base-Backbone interact. energy: -1.582 local terms energy: -235.680559 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -734.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.715358 (E_RNA) where: Base-Base interactions energy: -491.942 where: short stacking energy: -205.225 Base-Backbone interact. energy: -0.709 local terms energy: -242.064496 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -55.674 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -750.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.841358 (E_RNA) where: Base-Base interactions energy: -513.258 where: short stacking energy: -198.401 Base-Backbone interact. energy: -0.149 local terms energy: -237.434884 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -56.429 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -685.010584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.010584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.010584 (E_RNA) where: Base-Base interactions energy: -467.757 where: short stacking energy: -210.160 Base-Backbone interact. energy: -0.584 local terms energy: -216.669202 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -657.905957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.905957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.905957 (E_RNA) where: Base-Base interactions energy: -467.485 where: short stacking energy: -186.274 Base-Backbone interact. energy: 0.506 local terms energy: -190.926592 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -454.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105225 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -127.299 Base-Backbone interact. energy: -2.591 local terms energy: -193.246603 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -32.389 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -366.028798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028798 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.306 local terms energy: -140.591401 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -10.399 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -204.410714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.410714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.410714 (E_RNA) where: Base-Base interactions energy: -87.715 where: short stacking energy: -64.032 Base-Backbone interact. energy: 5.060 local terms energy: -121.755799 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: 11.420 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -861.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.686804 (E_RNA) where: Base-Base interactions energy: -619.145 where: short stacking energy: -263.916 Base-Backbone interact. energy: -0.838 local terms energy: -241.704165 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -76.371 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -816.859696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.859696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.859696 (E_RNA) where: Base-Base interactions energy: -558.214 where: short stacking energy: -246.811 Base-Backbone interact. energy: -0.872 local terms energy: -257.773477 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -82.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -755.645863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.645863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.645863 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -226.663 Base-Backbone interact. energy: 1.033 local terms energy: -231.577393 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -755.805095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.805095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.805095 (E_RNA) where: Base-Base interactions energy: -524.621 where: short stacking energy: -239.308 Base-Backbone interact. energy: -1.143 local terms energy: -230.041242 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -721.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.858668 (E_RNA) where: Base-Base interactions energy: -509.415 where: short stacking energy: -199.032 Base-Backbone interact. energy: -0.108 local terms energy: -212.336302 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -45.350 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -696.725844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.725844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.725844 (E_RNA) where: Base-Base interactions energy: -485.164 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.444 local terms energy: -211.118190 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -30.257 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -672.172072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.172072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.172072 (E_RNA) where: Base-Base interactions energy: -453.691 where: short stacking energy: -194.433 Base-Backbone interact. energy: 3.993 local terms energy: -222.474287 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -56.270 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -387.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.915666 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.312 local terms energy: -180.512599 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -439.233012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.233012 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -131.632 Base-Backbone interact. energy: -2.370 local terms energy: -164.257805 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -37.359 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -252.997179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.997179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.997179 (E_RNA) where: Base-Base interactions energy: -113.158 where: short stacking energy: -71.767 Base-Backbone interact. energy: -0.930 local terms energy: -138.908618 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -872.923006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.923006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.923006 (E_RNA) where: Base-Base interactions energy: -613.290 where: short stacking energy: -253.318 Base-Backbone interact. energy: -1.016 local terms energy: -258.616339 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -76.732 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: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -799.795056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.795056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.795056 (E_RNA) where: Base-Base interactions energy: -558.132 where: short stacking energy: -235.234 Base-Backbone interact. energy: -0.855 local terms energy: -240.808369 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -786.949398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949398 (E_RNA) where: Base-Base interactions energy: -543.028 where: short stacking energy: -236.044 Base-Backbone interact. energy: -0.650 local terms energy: -243.271090 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -67.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -729.667470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.667470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.667470 (E_RNA) where: Base-Base interactions energy: -512.662 where: short stacking energy: -208.493 Base-Backbone interact. energy: -1.339 local terms energy: -215.667168 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -755.777988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.777988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.777988 (E_RNA) where: Base-Base interactions energy: -536.223 where: short stacking energy: -208.278 Base-Backbone interact. energy: -0.125 local terms energy: -219.430269 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -708.204411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.204411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.204411 (E_RNA) where: Base-Base interactions energy: -497.956 where: short stacking energy: -205.396 Base-Backbone interact. energy: -0.773 local terms energy: -209.475321 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -54.650 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -690.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.465270 (E_RNA) where: Base-Base interactions energy: -474.593 where: short stacking energy: -208.271 Base-Backbone interact. energy: -0.519 local terms energy: -215.353458 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -49.516 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -378.467918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.467918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.467918 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.743 local terms energy: -168.969386 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -30.328 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -472.523714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.523714 (E_RNA) where: Base-Base interactions energy: -290.301 where: short stacking energy: -155.806 Base-Backbone interact. energy: 0.227 local terms energy: -182.449628 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -211.188263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.188263 (E_RNA) where: Base-Base interactions energy: -84.590 where: short stacking energy: -53.318 Base-Backbone interact. energy: -1.179 local terms energy: -125.418759 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: 10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -876.089002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.089002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.089002 (E_RNA) where: Base-Base interactions energy: -618.282 where: short stacking energy: -255.552 Base-Backbone interact. energy: -1.457 local terms energy: -256.350437 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -780.767813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.767813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.767813 (E_RNA) where: Base-Base interactions energy: -536.608 where: short stacking energy: -235.366 Base-Backbone interact. energy: -0.773 local terms energy: -243.387065 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -35.198 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -784.623354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.623354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623354 (E_RNA) where: Base-Base interactions energy: -536.073 where: short stacking energy: -233.144 Base-Backbone interact. energy: -1.091 local terms energy: -247.459969 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -67.297 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -737.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.691865 (E_RNA) where: Base-Base interactions energy: -507.558 where: short stacking energy: -207.900 Base-Backbone interact. energy: -1.287 local terms energy: -228.846972 where: bonds (distance) C4'-P energy: -33.891 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -757.244574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.244574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.244574 (E_RNA) where: Base-Base interactions energy: -535.872 where: short stacking energy: -211.893 Base-Backbone interact. energy: -1.405 local terms energy: -219.967596 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -58.498 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -681.571424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.571424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.571424 (E_RNA) where: Base-Base interactions energy: -456.944 where: short stacking energy: -198.408 Base-Backbone interact. energy: -1.941 local terms energy: -222.686152 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -38.905 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -669.946817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.946817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.946817 (E_RNA) where: Base-Base interactions energy: -458.458 where: short stacking energy: -194.929 Base-Backbone interact. energy: -1.435 local terms energy: -210.054591 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -498.608870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608870 (E_RNA) where: Base-Base interactions energy: -300.445 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.732 local terms energy: -197.431837 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -356.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.205015 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -106.274 Base-Backbone interact. energy: 0.382 local terms energy: -168.407864 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -21.453 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: 269 Temperature: 1.350000 Total energy: -206.452031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.452031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.452031 (E_RNA) where: Base-Base interactions energy: -74.253 where: short stacking energy: -73.821 Base-Backbone interact. energy: 3.406 local terms energy: -135.605222 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -17.853 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -861.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.389681 (E_RNA) where: Base-Base interactions energy: -596.235 where: short stacking energy: -254.407 Base-Backbone interact. energy: -1.054 local terms energy: -264.101405 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -79.060 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -792.658909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.658909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.658909 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -235.107 Base-Backbone interact. energy: -0.907 local terms energy: -243.099879 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -38.851 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: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -783.336027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.336027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.336027 (E_RNA) where: Base-Base interactions energy: -548.277 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.721 local terms energy: -234.338274 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -718.573749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.573749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.573749 (E_RNA) where: Base-Base interactions energy: -493.083 where: short stacking energy: -202.860 Base-Backbone interact. energy: -1.813 local terms energy: -223.677170 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -736.347645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.347645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.347645 (E_RNA) where: Base-Base interactions energy: -529.901 where: short stacking energy: -211.945 Base-Backbone interact. energy: -1.956 local terms energy: -204.490056 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -53.380 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -686.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.941930 (E_RNA) where: Base-Base interactions energy: -468.283 where: short stacking energy: -210.515 Base-Backbone interact. energy: -0.339 local terms energy: -218.320311 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -62.484 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -693.370858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.370858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.370858 (E_RNA) where: Base-Base interactions energy: -480.625 where: short stacking energy: -196.515 Base-Backbone interact. energy: -0.604 local terms energy: -212.142400 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -56.070 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -490.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882292 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.358 local terms energy: -180.591440 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -352.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.659416 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.582 local terms energy: -151.371942 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -15.802 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: 270 Temperature: 1.350000 Total energy: -197.802383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.802383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.802383 (E_RNA) where: Base-Base interactions energy: -72.232 where: short stacking energy: -61.893 Base-Backbone interact. energy: 1.812 local terms energy: -127.382783 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: 7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -858.391347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.391347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.391347 (E_RNA) where: Base-Base interactions energy: -619.751 where: short stacking energy: -255.942 Base-Backbone interact. energy: 0.345 local terms energy: -238.985136 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -69.975 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -798.549310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.549310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.549310 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -228.790 Base-Backbone interact. energy: -0.101 local terms energy: -264.148695 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -40.479 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -791.178558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.178558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.178558 (E_RNA) where: Base-Base interactions energy: -549.579 where: short stacking energy: -237.624 Base-Backbone interact. energy: 0.177 local terms energy: -241.776671 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -70.453 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -757.490803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.490803 (E_RNA) where: Base-Base interactions energy: -537.612 where: short stacking energy: -211.693 Base-Backbone interact. energy: -0.941 local terms energy: -218.937134 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -54.746 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -724.909183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.909183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.909183 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -223.590 Base-Backbone interact. energy: -1.036 local terms energy: -223.241027 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -60.258 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -672.762055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.762055 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -215.830 Base-Backbone interact. energy: -1.038 local terms energy: -210.667934 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -688.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.054831 (E_RNA) where: Base-Base interactions energy: -473.691 where: short stacking energy: -196.524 Base-Backbone interact. energy: -0.318 local terms energy: -214.044904 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -50.048 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: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -507.061672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.061672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.061672 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -155.563 Base-Backbone interact. energy: -1.223 local terms energy: -182.999480 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -375.508241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508241 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -111.922 Base-Backbone interact. energy: 2.289 local terms energy: -171.228853 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -19.320 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -190.456740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.456740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.456740 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.356 local terms energy: -119.735407 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: 8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -868.001522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.001522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.001522 (E_RNA) where: Base-Base interactions energy: -608.553 where: short stacking energy: -242.300 Base-Backbone interact. energy: -1.377 local terms energy: -258.071004 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -812.550743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.550743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.550743 (E_RNA) where: Base-Base interactions energy: -553.832 where: short stacking energy: -235.187 Base-Backbone interact. energy: -0.009 local terms energy: -258.709313 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -773.998976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.998976 (E_RNA) where: Base-Base interactions energy: -531.573 where: short stacking energy: -221.332 Base-Backbone interact. energy: -0.931 local terms energy: -241.495448 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -59.583 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -744.929287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.929287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.929287 (E_RNA) where: Base-Base interactions energy: -514.703 where: short stacking energy: -208.483 Base-Backbone interact. energy: -2.012 local terms energy: -228.214215 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -61.693 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -724.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.313090 (E_RNA) where: Base-Base interactions energy: -496.612 where: short stacking energy: -221.861 Base-Backbone interact. energy: 1.331 local terms energy: -229.032690 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -63.133 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -686.357580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.357580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.357580 (E_RNA) where: Base-Base interactions energy: -473.719 where: short stacking energy: -205.722 Base-Backbone interact. energy: 0.364 local terms energy: -213.002350 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -56.684 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -666.438404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.438404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.438404 (E_RNA) where: Base-Base interactions energy: -461.232 where: short stacking energy: -184.172 Base-Backbone interact. energy: 0.907 local terms energy: -206.113748 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -490.773498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.773498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.773498 (E_RNA) where: Base-Base interactions energy: -308.128 where: short stacking energy: -146.580 Base-Backbone interact. energy: -1.126 local terms energy: -181.519359 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -31.343 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -340.530458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.530458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.530458 (E_RNA) where: Base-Base interactions energy: -177.417 where: short stacking energy: -96.012 Base-Backbone interact. energy: -0.963 local terms energy: -162.150459 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -209.208546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208546 (E_RNA) where: Base-Base interactions energy: -88.311 where: short stacking energy: -60.280 Base-Backbone interact. energy: 1.715 local terms energy: -122.612553 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -5.466 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -877.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.594237 (E_RNA) where: Base-Base interactions energy: -611.979 where: short stacking energy: -262.793 Base-Backbone interact. energy: -0.014 local terms energy: -265.602010 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -801.514231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.514231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.514231 (E_RNA) where: Base-Base interactions energy: -555.926 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.130 local terms energy: -245.458701 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -781.633350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.633350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.633350 (E_RNA) where: Base-Base interactions energy: -530.965 where: short stacking energy: -222.767 Base-Backbone interact. energy: -2.111 local terms energy: -248.557666 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -759.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.314491 (E_RNA) where: Base-Base interactions energy: -525.827 where: short stacking energy: -223.297 Base-Backbone interact. energy: -0.819 local terms energy: -232.668537 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -64.825 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -683.465924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.465924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.465924 (E_RNA) where: Base-Base interactions energy: -473.560 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.989 local terms energy: -208.916653 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -672.620292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.620292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.620292 (E_RNA) where: Base-Base interactions energy: -456.997 where: short stacking energy: -187.937 Base-Backbone interact. energy: -0.606 local terms energy: -215.017108 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -661.392908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.392908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.392908 (E_RNA) where: Base-Base interactions energy: -458.977 where: short stacking energy: -194.236 Base-Backbone interact. energy: 4.177 local terms energy: -206.593011 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -55.026 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -506.727904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727904 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -153.536 Base-Backbone interact. energy: -2.558 local terms energy: -167.137816 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -328.251470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251470 (E_RNA) where: Base-Base interactions energy: -187.269 where: short stacking energy: -103.777 Base-Backbone interact. energy: 0.400 local terms energy: -141.383126 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -10.376 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: 273 Temperature: 1.350000 Total energy: -200.088147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.088147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088147 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -55.395 Base-Backbone interact. energy: -1.081 local terms energy: -134.054589 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: 6.362 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -877.783565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.783565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.783565 (E_RNA) where: Base-Base interactions energy: -622.151 where: short stacking energy: -264.944 Base-Backbone interact. energy: 0.669 local terms energy: -256.300664 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -74.551 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -798.931667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.931667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.931667 (E_RNA) where: Base-Base interactions energy: -559.412 where: short stacking energy: -246.604 Base-Backbone interact. energy: -0.649 local terms energy: -238.871045 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -72.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -805.103153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.103153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.103153 (E_RNA) where: Base-Base interactions energy: -567.720 where: short stacking energy: -230.075 Base-Backbone interact. energy: -1.202 local terms energy: -236.180589 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -68.407 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -770.764764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.764764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.764764 (E_RNA) where: Base-Base interactions energy: -537.271 where: short stacking energy: -229.591 Base-Backbone interact. energy: -0.511 local terms energy: -232.982339 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -667.826085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.826085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.826085 (E_RNA) where: Base-Base interactions energy: -445.840 where: short stacking energy: -180.904 Base-Backbone interact. energy: -0.570 local terms energy: -221.416120 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -48.148 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: 274 Temperature: 1.150000 Total energy: -686.881999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.881999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.881999 (E_RNA) where: Base-Base interactions energy: -465.251 where: short stacking energy: -196.083 Base-Backbone interact. energy: -1.113 local terms energy: -220.517759 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -58.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -663.195796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.195796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.195796 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -199.169 Base-Backbone interact. energy: -0.846 local terms energy: -219.796849 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -56.702 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -463.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708086 (E_RNA) where: Base-Base interactions energy: -287.148 where: short stacking energy: -123.985 Base-Backbone interact. energy: 0.924 local terms energy: -177.484176 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -26.869 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -327.039667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.039667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.039667 (E_RNA) where: Base-Base interactions energy: -170.799 where: short stacking energy: -88.654 Base-Backbone interact. energy: 0.751 local terms energy: -156.992153 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -15.467 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -222.495025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.495025 (E_RNA) where: Base-Base interactions energy: -82.266 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.044 local terms energy: -140.185003 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -4.040 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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -886.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.730729 (E_RNA) where: Base-Base interactions energy: -621.635 where: short stacking energy: -261.552 Base-Backbone interact. energy: -0.795 local terms energy: -264.300965 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -75.834 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -814.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.894245 (E_RNA) where: Base-Base interactions energy: -566.941 where: short stacking energy: -243.866 Base-Backbone interact. energy: -0.470 local terms energy: -247.483152 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -34.537 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -779.940589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.940589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.940589 (E_RNA) where: Base-Base interactions energy: -546.516 where: short stacking energy: -230.115 Base-Backbone interact. energy: -0.942 local terms energy: -232.483056 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -69.777 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -749.828529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.828529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.828529 (E_RNA) where: Base-Base interactions energy: -535.381 where: short stacking energy: -227.096 Base-Backbone interact. energy: -0.667 local terms energy: -213.780956 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -61.229 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -696.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.284003 (E_RNA) where: Base-Base interactions energy: -471.407 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.281 local terms energy: -224.596802 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -682.715402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.715402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.715402 (E_RNA) where: Base-Base interactions energy: -468.960 where: short stacking energy: -217.557 Base-Backbone interact. energy: 1.556 local terms energy: -215.311692 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -57.532 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -679.100054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.100054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.100054 (E_RNA) where: Base-Base interactions energy: -467.569 where: short stacking energy: -206.440 Base-Backbone interact. energy: 0.121 local terms energy: -211.652276 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -54.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -483.110982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.110982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.110982 (E_RNA) where: Base-Base interactions energy: -303.871 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.342 local terms energy: -178.898076 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -30.887 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -354.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.192879 (E_RNA) where: Base-Base interactions energy: -200.676 where: short stacking energy: -116.759 Base-Backbone interact. energy: 0.184 local terms energy: -153.700607 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -16.647 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: 275 Temperature: 1.350000 Total energy: -222.591730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.591730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.591730 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -86.733 Base-Backbone interact. energy: 0.381 local terms energy: -134.015871 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -8.671 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -862.956426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.956426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.956426 (E_RNA) where: Base-Base interactions energy: -615.730 where: short stacking energy: -245.211 Base-Backbone interact. energy: -1.075 local terms energy: -246.150893 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -71.634 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -811.072831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.072831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.072831 (E_RNA) where: Base-Base interactions energy: -579.414 where: short stacking energy: -236.099 Base-Backbone interact. energy: -0.067 local terms energy: -231.592183 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -65.891 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -739.715020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.715020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.715020 (E_RNA) where: Base-Base interactions energy: -515.345 where: short stacking energy: -214.408 Base-Backbone interact. energy: 0.325 local terms energy: -224.694981 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -31.154 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -759.743629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.743629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.743629 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -225.440 Base-Backbone interact. energy: 1.962 local terms energy: -245.078405 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -660.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.731119 (E_RNA) where: Base-Base interactions energy: -446.818 where: short stacking energy: -197.817 Base-Backbone interact. energy: 1.757 local terms energy: -215.670029 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -50.347 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -681.016941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.016941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.016941 (E_RNA) where: Base-Base interactions energy: -447.447 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.308 local terms energy: -233.262057 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -52.152 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -659.350599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.350599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.350599 (E_RNA) where: Base-Base interactions energy: -463.504 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.828 local terms energy: -195.018988 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -25.152 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -498.466616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.466616 (E_RNA) where: Base-Base interactions energy: -313.222 where: short stacking energy: -148.844 Base-Backbone interact. energy: 0.195 local terms energy: -185.439958 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -30.100 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: 276 Temperature: 1.300000 Total energy: -358.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.222657 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -107.715 Base-Backbone interact. energy: 0.172 local terms energy: -170.288305 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -180.828992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.828992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.828992 (E_RNA) where: Base-Base interactions energy: -64.015 where: short stacking energy: -55.637 Base-Backbone interact. energy: 5.106 local terms energy: -121.919649 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: 7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -852.802182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.802182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.802182 (E_RNA) where: Base-Base interactions energy: -605.604 where: short stacking energy: -250.058 Base-Backbone interact. energy: 0.976 local terms energy: -248.173829 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -74.646 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -815.642875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.642875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.642875 (E_RNA) where: Base-Base interactions energy: -574.524 where: short stacking energy: -241.451 Base-Backbone interact. energy: -0.680 local terms energy: -240.438611 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -64.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -745.959447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.959447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.959447 (E_RNA) where: Base-Base interactions energy: -523.606 where: short stacking energy: -213.112 Base-Backbone interact. energy: -0.509 local terms energy: -221.845020 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -61.329 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -764.947365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.947365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.947365 (E_RNA) where: Base-Base interactions energy: -544.927 where: short stacking energy: -230.172 Base-Backbone interact. energy: -0.354 local terms energy: -219.666139 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -33.865 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -718.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.483611 (E_RNA) where: Base-Base interactions energy: -498.260 where: short stacking energy: -204.182 Base-Backbone interact. energy: 0.619 local terms energy: -220.842152 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -670.628810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.628810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.628810 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -198.153 Base-Backbone interact. energy: -0.562 local terms energy: -213.008922 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -55.697 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -633.182040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.182040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.182040 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -174.467 Base-Backbone interact. energy: 0.778 local terms energy: -199.648256 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -50.913 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -489.018844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.018844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018844 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -156.038 Base-Backbone interact. energy: 0.676 local terms energy: -166.793827 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -29.975 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -334.522196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.522196 (E_RNA) where: Base-Base interactions energy: -172.612 where: short stacking energy: -101.574 Base-Backbone interact. energy: 0.223 local terms energy: -162.132431 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -26.616 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -204.512893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.512893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.512893 (E_RNA) where: Base-Base interactions energy: -79.052 where: short stacking energy: -66.763 Base-Backbone interact. energy: 0.867 local terms energy: -126.327771 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -861.299813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.299813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.299813 (E_RNA) where: Base-Base interactions energy: -597.057 where: short stacking energy: -251.735 Base-Backbone interact. energy: 0.412 local terms energy: -264.655172 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -817.227007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.227007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.227007 (E_RNA) where: Base-Base interactions energy: -567.013 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.480 local terms energy: -249.734337 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -66.042 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -775.403118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.403118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.403118 (E_RNA) where: Base-Base interactions energy: -541.975 where: short stacking energy: -232.740 Base-Backbone interact. energy: 0.089 local terms energy: -233.517012 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -721.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.889033 (E_RNA) where: Base-Base interactions energy: -503.544 where: short stacking energy: -213.932 Base-Backbone interact. energy: -0.752 local terms energy: -217.593176 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -56.601 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -719.511419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.511419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.511419 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -193.243 Base-Backbone interact. energy: -1.131 local terms energy: -228.444674 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -53.147 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -690.283313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.283313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.283313 (E_RNA) where: Base-Base interactions energy: -476.743 where: short stacking energy: -208.148 Base-Backbone interact. energy: 0.915 local terms energy: -214.455422 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -57.518 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -641.474522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.474522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.474522 (E_RNA) where: Base-Base interactions energy: -429.609 where: short stacking energy: -198.303 Base-Backbone interact. energy: 0.136 local terms energy: -212.001368 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -53.674 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -471.725401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725401 (E_RNA) where: Base-Base interactions energy: -301.732 where: short stacking energy: -129.000 Base-Backbone interact. energy: 0.758 local terms energy: -170.751594 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -22.181 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -309.985683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.985683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.985683 (E_RNA) where: Base-Base interactions energy: -194.549 where: short stacking energy: -100.154 Base-Backbone interact. energy: 1.909 local terms energy: -117.345145 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -266.665288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.665288 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.409 local terms energy: -144.720868 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -859.875776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.875776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.875776 (E_RNA) where: Base-Base interactions energy: -604.076 where: short stacking energy: -257.272 Base-Backbone interact. energy: -0.505 local terms energy: -255.295329 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -833.826023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.826023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.826023 (E_RNA) where: Base-Base interactions energy: -576.723 where: short stacking energy: -229.718 Base-Backbone interact. energy: 0.579 local terms energy: -257.681295 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -788.090145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.090145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.090145 (E_RNA) where: Base-Base interactions energy: -560.532 where: short stacking energy: -236.288 Base-Backbone interact. energy: -0.270 local terms energy: -227.287618 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -69.080 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: 279 Temperature: 1.050000 Total energy: -731.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.392534 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -205.855 Base-Backbone interact. energy: -1.165 local terms energy: -226.262703 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -57.399 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -740.854070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.854070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.854070 (E_RNA) where: Base-Base interactions energy: -499.460 where: short stacking energy: -206.992 Base-Backbone interact. energy: -0.690 local terms energy: -240.704327 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -32.555 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -681.005632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.005632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.005632 (E_RNA) where: Base-Base interactions energy: -464.726 where: short stacking energy: -192.845 Base-Backbone interact. energy: -1.133 local terms energy: -215.146410 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -55.956 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -624.491210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.491210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.491210 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -183.503 Base-Backbone interact. energy: 1.522 local terms energy: -194.271241 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -451.383452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.383452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.383452 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -142.485 Base-Backbone interact. energy: -1.072 local terms energy: -162.590044 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -26.041 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -325.027907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.027907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027907 (E_RNA) where: Base-Base interactions energy: -170.655 where: short stacking energy: -90.795 Base-Backbone interact. energy: -1.326 local terms energy: -153.046994 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -12.934 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -299.912437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.912437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.912437 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -97.071 Base-Backbone interact. energy: -2.883 local terms energy: -141.618758 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -856.569041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.569041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.569041 (E_RNA) where: Base-Base interactions energy: -595.725 where: short stacking energy: -250.980 Base-Backbone interact. energy: -1.011 local terms energy: -259.832688 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -833.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.300425 (E_RNA) where: Base-Base interactions energy: -592.130 where: short stacking energy: -228.698 Base-Backbone interact. energy: -2.491 local terms energy: -238.679970 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -54.065 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -791.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.231727 (E_RNA) where: Base-Base interactions energy: -548.863 where: short stacking energy: -231.582 Base-Backbone interact. energy: -0.118 local terms energy: -242.250742 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -68.613 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -731.388615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.388615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.388615 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -209.159 Base-Backbone interact. energy: -2.251 local terms energy: -209.291909 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -722.920942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.920942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.920942 (E_RNA) where: Base-Base interactions energy: -511.563 where: short stacking energy: -219.744 Base-Backbone interact. energy: 1.359 local terms energy: -212.717336 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -62.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -690.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.983313 (E_RNA) where: Base-Base interactions energy: -463.689 where: short stacking energy: -210.287 Base-Backbone interact. energy: -0.751 local terms energy: -226.543755 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -66.059 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -585.676576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676576 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -164.592 Base-Backbone interact. energy: 1.152 local terms energy: -185.967388 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -25.354 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -464.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.014921 (E_RNA) where: Base-Base interactions energy: -279.767 where: short stacking energy: -150.512 Base-Backbone interact. energy: 0.509 local terms energy: -184.756325 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -331.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.565813 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -96.449 Base-Backbone interact. energy: 2.256 local terms energy: -145.111562 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -12.705 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -297.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.569763 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -83.930 Base-Backbone interact. energy: 4.582 local terms energy: -144.409636 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -856.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.658556 (E_RNA) where: Base-Base interactions energy: -605.404 where: short stacking energy: -252.734 Base-Backbone interact. energy: -0.003 local terms energy: -251.252250 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -822.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.410396 (E_RNA) where: Base-Base interactions energy: -574.834 where: short stacking energy: -236.091 Base-Backbone interact. energy: -1.171 local terms energy: -246.405275 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -66.615 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -790.397106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.397106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.397106 (E_RNA) where: Base-Base interactions energy: -549.997 where: short stacking energy: -235.041 Base-Backbone interact. energy: -0.634 local terms energy: -239.766540 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -67.141 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -750.684239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.684239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.684239 (E_RNA) where: Base-Base interactions energy: -519.626 where: short stacking energy: -213.143 Base-Backbone interact. energy: -1.436 local terms energy: -229.622177 where: bonds (distance) C4'-P energy: -50.754 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -712.770367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.770367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.770367 (E_RNA) where: Base-Base interactions energy: -499.233 where: short stacking energy: -219.248 Base-Backbone interact. energy: -0.647 local terms energy: -212.890528 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -61.850 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -683.904077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.904077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.904077 (E_RNA) where: Base-Base interactions energy: -461.937 where: short stacking energy: -199.271 Base-Backbone interact. energy: -1.135 local terms energy: -220.831555 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -28.761 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -608.801269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.801269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.801269 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -187.406 Base-Backbone interact. energy: 1.006 local terms energy: -196.558923 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -487.503277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.503277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.503277 (E_RNA) where: Base-Base interactions energy: -311.209 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.208 local terms energy: -176.086732 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -310.531032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.531032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531032 (E_RNA) where: Base-Base interactions energy: -177.554 where: short stacking energy: -70.911 Base-Backbone interact. energy: 0.056 local terms energy: -133.033542 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -289.542845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542845 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.619 local terms energy: -137.610731 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -863.575761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.575761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.575761 (E_RNA) where: Base-Base interactions energy: -617.315 where: short stacking energy: -252.962 Base-Backbone interact. energy: -1.170 local terms energy: -245.091027 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -74.438 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: 282 Temperature: 0.950000 Total energy: -806.362790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.362790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.362790 (E_RNA) where: Base-Base interactions energy: -554.132 where: short stacking energy: -224.439 Base-Backbone interact. energy: -2.044 local terms energy: -250.186799 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -66.238 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -785.287702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.287702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.287702 (E_RNA) where: Base-Base interactions energy: -537.871 where: short stacking energy: -226.804 Base-Backbone interact. energy: -0.626 local terms energy: -246.790686 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -62.949 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -777.448356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.448356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.448356 (E_RNA) where: Base-Base interactions energy: -534.563 where: short stacking energy: -228.047 Base-Backbone interact. energy: -0.008 local terms energy: -242.876423 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -70.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -705.636699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.636699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.636699 (E_RNA) where: Base-Base interactions energy: -481.970 where: short stacking energy: -209.374 Base-Backbone interact. energy: -0.392 local terms energy: -223.275547 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -55.326 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -645.477330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.477330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.477330 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -194.117 Base-Backbone interact. energy: -1.171 local terms energy: -201.168564 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -47.582 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -622.409864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409864 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.094 local terms energy: -193.962816 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -52.786 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: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -481.125550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.125550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.125550 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.126 local terms energy: -164.883054 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -230.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.297784 (E_RNA) where: Base-Base interactions energy: -105.426 where: short stacking energy: -65.759 Base-Backbone interact. energy: 3.367 local terms energy: -128.238758 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: 8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -372.126194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.126194 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.322 local terms energy: -169.123632 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -868.991353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.991353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.991353 (E_RNA) where: Base-Base interactions energy: -602.731 where: short stacking energy: -258.209 Base-Backbone interact. energy: -0.925 local terms energy: -265.335614 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -74.622 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -799.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.723255 (E_RNA) where: Base-Base interactions energy: -560.400 where: short stacking energy: -236.838 Base-Backbone interact. energy: -0.624 local terms energy: -238.699595 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -777.382469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.382469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.382469 (E_RNA) where: Base-Base interactions energy: -535.707 where: short stacking energy: -236.171 Base-Backbone interact. energy: 1.135 local terms energy: -242.810537 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -69.928 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -763.699186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.699186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.699186 (E_RNA) where: Base-Base interactions energy: -531.010 where: short stacking energy: -217.337 Base-Backbone interact. energy: 0.724 local terms energy: -233.412570 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -64.096 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -697.814910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.814910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.814910 (E_RNA) where: Base-Base interactions energy: -471.381 where: short stacking energy: -201.574 Base-Backbone interact. energy: -1.075 local terms energy: -225.358983 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -33.876 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -655.480208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.480208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.480208 (E_RNA) where: Base-Base interactions energy: -460.007 where: short stacking energy: -191.229 Base-Backbone interact. energy: 0.101 local terms energy: -195.573919 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.674 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -649.924466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924466 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -192.158 Base-Backbone interact. energy: -1.230 local terms energy: -207.071182 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -501.100006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.100006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100006 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -154.364 Base-Backbone interact. energy: 1.348 local terms energy: -186.401412 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -34.174 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -216.735492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.735492 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -57.656 Base-Backbone interact. energy: 1.352 local terms energy: -148.129478 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -310.352013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.352013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.352013 (E_RNA) where: Base-Base interactions energy: -171.340 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.576 local terms energy: -138.436403 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -7.832 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -874.951568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.951568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.951568 (E_RNA) where: Base-Base interactions energy: -624.655 where: short stacking energy: -246.816 Base-Backbone interact. energy: -0.852 local terms energy: -249.444362 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -70.526 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -795.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150045 (E_RNA) where: Base-Base interactions energy: -549.505 where: short stacking energy: -224.248 Base-Backbone interact. energy: 2.149 local terms energy: -247.793971 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -61.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -789.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.266147 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -235.278 Base-Backbone interact. energy: -0.285 local terms energy: -242.631091 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -76.043 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -763.447278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.447278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.447278 (E_RNA) where: Base-Base interactions energy: -519.911 where: short stacking energy: -219.354 Base-Backbone interact. energy: -0.191 local terms energy: -243.344643 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -70.889 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -702.875629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.875629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.875629 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -207.768 Base-Backbone interact. energy: -0.525 local terms energy: -207.150929 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -52.416 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: 284 Temperature: 1.150000 Total energy: -638.343752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.343752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.343752 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -180.938 Base-Backbone interact. energy: -1.422 local terms energy: -194.556672 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -42.383 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -640.283625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.283625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.283625 (E_RNA) where: Base-Base interactions energy: -453.514 where: short stacking energy: -184.337 Base-Backbone interact. energy: 1.053 local terms energy: -187.822672 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -493.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.483162 (E_RNA) where: Base-Base interactions energy: -297.527 where: short stacking energy: -151.278 Base-Backbone interact. energy: 0.268 local terms energy: -196.224077 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -310.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.183917 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.845 local terms energy: -128.588695 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -226.815661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.815661 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.884 local terms energy: -134.305345 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -5.618 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -866.048770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.048770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.048770 (E_RNA) where: Base-Base interactions energy: -609.979 where: short stacking energy: -245.509 Base-Backbone interact. energy: -1.264 local terms energy: -254.805139 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -67.239 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -790.359820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.359820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.359820 (E_RNA) where: Base-Base interactions energy: -551.437 where: short stacking energy: -226.885 Base-Backbone interact. energy: -0.494 local terms energy: -238.428948 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -786.885404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.885404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.885404 (E_RNA) where: Base-Base interactions energy: -546.912 where: short stacking energy: -240.074 Base-Backbone interact. energy: -0.254 local terms energy: -239.719395 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -50.788 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -754.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.298592 (E_RNA) where: Base-Base interactions energy: -511.323 where: short stacking energy: -221.449 Base-Backbone interact. energy: 0.497 local terms energy: -243.472257 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -33.781 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -704.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.410697 (E_RNA) where: Base-Base interactions energy: -483.313 where: short stacking energy: -209.393 Base-Backbone interact. energy: 0.033 local terms energy: -221.130622 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -55.454 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -644.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082718 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.680 local terms energy: -210.147756 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -45.220 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -642.386473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.386473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.386473 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -204.189 Base-Backbone interact. energy: 0.457 local terms energy: -205.843135 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -510.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721760 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.670 local terms energy: -198.105582 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -309.644847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.644847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.644847 (E_RNA) where: Base-Base interactions energy: -164.411 where: short stacking energy: -75.066 Base-Backbone interact. energy: -1.559 local terms energy: -143.675029 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -7.508 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -212.881245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.881245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.881245 (E_RNA) where: Base-Base interactions energy: -72.323 where: short stacking energy: -56.796 Base-Backbone interact. energy: -1.857 local terms energy: -138.701020 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -4.590 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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -866.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.445058 (E_RNA) where: Base-Base interactions energy: -610.685 where: short stacking energy: -252.787 Base-Backbone interact. energy: 2.400 local terms energy: -258.159443 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -805.778551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.778551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.778551 (E_RNA) where: Base-Base interactions energy: -566.541 where: short stacking energy: -240.959 Base-Backbone interact. energy: -0.648 local terms energy: -238.589794 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -66.393 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -793.717613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.717613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.717613 (E_RNA) where: Base-Base interactions energy: -545.952 where: short stacking energy: -233.212 Base-Backbone interact. energy: -0.835 local terms energy: -246.930274 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -68.523 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -754.614273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.614273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.614273 (E_RNA) where: Base-Base interactions energy: -526.562 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.327 local terms energy: -227.725176 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -68.364 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -707.608044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.608044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.608044 (E_RNA) where: Base-Base interactions energy: -471.943 where: short stacking energy: -205.436 Base-Backbone interact. energy: 0.076 local terms energy: -235.741479 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -671.820450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.820450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.820450 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -173.997 Base-Backbone interact. energy: -2.432 local terms energy: -219.186678 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -645.265608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.265608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.265608 (E_RNA) where: Base-Base interactions energy: -442.810 where: short stacking energy: -193.102 Base-Backbone interact. energy: 2.324 local terms energy: -204.779763 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -53.584 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: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -487.161876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.161876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.161876 (E_RNA) where: Base-Base interactions energy: -311.657 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.752 local terms energy: -174.752980 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -238.139085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139085 (E_RNA) where: Base-Base interactions energy: -90.886 where: short stacking energy: -61.236 Base-Backbone interact. energy: -1.119 local terms energy: -146.134159 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: 7.508 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -203.683109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.683109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.683109 (E_RNA) where: Base-Base interactions energy: -84.880 where: short stacking energy: -63.549 Base-Backbone interact. energy: -0.275 local terms energy: -118.528810 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -0.825 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -850.564153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.564153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.564153 (E_RNA) where: Base-Base interactions energy: -594.867 where: short stacking energy: -236.878 Base-Backbone interact. energy: -0.842 local terms energy: -254.854924 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -65.688 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -825.313859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.313859 (E_RNA) where: Base-Base interactions energy: -579.169 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.758 local terms energy: -245.387367 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -66.456 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -781.215081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.215081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.215081 (E_RNA) where: Base-Base interactions energy: -542.150 where: short stacking energy: -241.984 Base-Backbone interact. energy: 0.547 local terms energy: -239.612144 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -68.255 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -759.405645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.405645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.405645 (E_RNA) where: Base-Base interactions energy: -517.687 where: short stacking energy: -232.284 Base-Backbone interact. energy: -0.509 local terms energy: -241.210590 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -710.019002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.019002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.019002 (E_RNA) where: Base-Base interactions energy: -471.903 where: short stacking energy: -184.299 Base-Backbone interact. energy: -0.650 local terms energy: -237.465737 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -39.458 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -666.101623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.101623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.101623 (E_RNA) where: Base-Base interactions energy: -458.372 where: short stacking energy: -196.863 Base-Backbone interact. energy: -1.527 local terms energy: -206.202397 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -619.352568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.352568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.352568 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.373 local terms energy: -183.504615 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -45.185 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -555.033663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033663 (E_RNA) where: Base-Base interactions energy: -358.930 where: short stacking energy: -182.215 Base-Backbone interact. energy: 1.988 local terms energy: -198.091808 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -195.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.444422 (E_RNA) where: Base-Base interactions energy: -69.295 where: short stacking energy: -53.581 Base-Backbone interact. energy: 0.213 local terms energy: -126.362162 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -201.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.676137 (E_RNA) where: Base-Base interactions energy: -99.062 where: short stacking energy: -72.090 Base-Backbone interact. energy: -1.118 local terms energy: -101.496263 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: 7.906 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -857.295591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.295591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.295591 (E_RNA) where: Base-Base interactions energy: -605.381 where: short stacking energy: -251.317 Base-Backbone interact. energy: -0.204 local terms energy: -251.710120 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -75.282 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -809.927097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.927097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.927097 (E_RNA) where: Base-Base interactions energy: -582.648 where: short stacking energy: -237.957 Base-Backbone interact. energy: -0.005 local terms energy: -227.273775 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -68.392 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: 288 Temperature: 1.000000 Total energy: -778.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.658329 (E_RNA) where: Base-Base interactions energy: -539.139 where: short stacking energy: -232.508 Base-Backbone interact. energy: -0.269 local terms energy: -239.250126 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -65.295 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: 288 Temperature: 1.050000 Total energy: -758.075961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.075961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.075961 (E_RNA) where: Base-Base interactions energy: -540.499 where: short stacking energy: -226.898 Base-Backbone interact. energy: -0.681 local terms energy: -216.896027 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -69.949 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -717.950049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.950049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.950049 (E_RNA) where: Base-Base interactions energy: -498.239 where: short stacking energy: -212.194 Base-Backbone interact. energy: -0.593 local terms energy: -219.117498 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -29.020 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -697.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.669385 (E_RNA) where: Base-Base interactions energy: -474.835 where: short stacking energy: -198.495 Base-Backbone interact. energy: 2.402 local terms energy: -225.236385 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -55.100 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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -618.457584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.457584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457584 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -183.032 Base-Backbone interact. energy: -1.653 local terms energy: -191.468639 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -541.336496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.336496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336496 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.424 local terms energy: -192.272614 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -226.265730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.265730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.265730 (E_RNA) where: Base-Base interactions energy: -79.230 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.849 local terms energy: -146.186762 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -4.678 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -207.314309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.314309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.314309 (E_RNA) where: Base-Base interactions energy: -79.236 where: short stacking energy: -66.537 Base-Backbone interact. energy: 0.100 local terms energy: -128.178517 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -875.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.281260 (E_RNA) where: Base-Base interactions energy: -618.949 where: short stacking energy: -250.381 Base-Backbone interact. energy: -0.070 local terms energy: -256.262733 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -74.142 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -807.491890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.491890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.491890 (E_RNA) where: Base-Base interactions energy: -565.411 where: short stacking energy: -225.747 Base-Backbone interact. energy: 0.148 local terms energy: -242.228508 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -60.575 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -787.217738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.217738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.217738 (E_RNA) where: Base-Base interactions energy: -541.255 where: short stacking energy: -230.822 Base-Backbone interact. energy: -0.208 local terms energy: -245.755372 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -752.445801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.445801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.445801 (E_RNA) where: Base-Base interactions energy: -525.061 where: short stacking energy: -224.727 Base-Backbone interact. energy: 3.594 local terms energy: -230.979026 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -31.835 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -718.156975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.156975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.156975 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -211.568 Base-Backbone interact. energy: 0.449 local terms energy: -225.559356 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -57.765 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -667.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.125960 (E_RNA) where: Base-Base interactions energy: -461.838 where: short stacking energy: -201.603 Base-Backbone interact. energy: -1.262 local terms energy: -204.025342 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -53.207 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -656.560011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.560011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.560011 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -195.943 Base-Backbone interact. energy: -0.271 local terms energy: -208.283046 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -28.548 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -538.805597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.805597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805597 (E_RNA) where: Base-Base interactions energy: -354.938 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.287 local terms energy: -183.580050 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -28.562 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -223.104326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.104326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.104326 (E_RNA) where: Base-Base interactions energy: -77.394 where: short stacking energy: -74.759 Base-Backbone interact. energy: 2.048 local terms energy: -147.758859 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -14.273 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -209.050344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.050344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.050344 (E_RNA) where: Base-Base interactions energy: -73.696 where: short stacking energy: -53.037 Base-Backbone interact. energy: 0.527 local terms energy: -135.882081 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -17.005 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -860.417879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.417879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.417879 (E_RNA) where: Base-Base interactions energy: -614.359 where: short stacking energy: -255.772 Base-Backbone interact. energy: -1.451 local terms energy: -244.607044 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -808.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.284006 (E_RNA) where: Base-Base interactions energy: -569.936 where: short stacking energy: -232.503 Base-Backbone interact. energy: -0.913 local terms energy: -237.435097 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -30.886 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -800.189030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.189030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.189030 (E_RNA) where: Base-Base interactions energy: -553.638 where: short stacking energy: -231.616 Base-Backbone interact. energy: -0.903 local terms energy: -245.647985 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -747.539745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.539745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.539745 (E_RNA) where: Base-Base interactions energy: -510.503 where: short stacking energy: -226.875 Base-Backbone interact. energy: -0.260 local terms energy: -236.777112 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -708.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.518511 (E_RNA) where: Base-Base interactions energy: -477.062 where: short stacking energy: -206.466 Base-Backbone interact. energy: 0.986 local terms energy: -232.442562 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.529 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -643.138188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.138188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.138188 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -182.377 Base-Backbone interact. energy: -1.340 local terms energy: -199.065405 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -43.676 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: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -649.604114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.604114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.604114 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -181.354 Base-Backbone interact. energy: 0.890 local terms energy: -209.189186 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -50.446 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: 290 Temperature: 1.250000 Total energy: -545.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.825690 (E_RNA) where: Base-Base interactions energy: -362.629 where: short stacking energy: -164.944 Base-Backbone interact. energy: 1.878 local terms energy: -185.074516 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -234.962716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.962716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.962716 (E_RNA) where: Base-Base interactions energy: -97.259 where: short stacking energy: -69.631 Base-Backbone interact. energy: 1.279 local terms energy: -138.982827 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: 1.615 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: 290 Temperature: 1.350000 Total energy: -214.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.482739 (E_RNA) where: Base-Base interactions energy: -76.453 where: short stacking energy: -66.667 Base-Backbone interact. energy: -1.716 local terms energy: -136.314515 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: 13.189 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -865.467505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.467505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.467505 (E_RNA) where: Base-Base interactions energy: -613.898 where: short stacking energy: -252.119 Base-Backbone interact. energy: -2.118 local terms energy: -249.451427 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -75.932 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -802.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.661348 (E_RNA) where: Base-Base interactions energy: -566.795 where: short stacking energy: -230.945 Base-Backbone interact. energy: -0.743 local terms energy: -235.123472 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -774.703894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.703894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.703894 (E_RNA) where: Base-Base interactions energy: -550.514 where: short stacking energy: -227.680 Base-Backbone interact. energy: 3.938 local terms energy: -228.127520 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -732.088430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.088430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.088430 (E_RNA) where: Base-Base interactions energy: -510.722 where: short stacking energy: -224.132 Base-Backbone interact. energy: -0.537 local terms energy: -220.829214 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -730.939261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.939261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.939261 (E_RNA) where: Base-Base interactions energy: -506.591 where: short stacking energy: -215.228 Base-Backbone interact. energy: -0.646 local terms energy: -223.702039 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -60.064 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -642.242422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.242422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242422 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -188.123 Base-Backbone interact. energy: -1.137 local terms energy: -200.849806 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -644.393234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.393234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.393234 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -187.572 Base-Backbone interact. energy: -1.002 local terms energy: -199.988545 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -549.550770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550770 (E_RNA) where: Base-Base interactions energy: -366.809 where: short stacking energy: -148.926 Base-Backbone interact. energy: 0.495 local terms energy: -183.236321 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -32.432 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -222.118129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.118129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.118129 (E_RNA) where: Base-Base interactions energy: -81.628 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.634 local terms energy: -139.856139 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: 3.349 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -195.675685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.675685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.675685 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -61.221 Base-Backbone interact. energy: -1.132 local terms energy: -126.966574 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -869.174682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.174682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.174682 (E_RNA) where: Base-Base interactions energy: -606.406 where: short stacking energy: -263.792 Base-Backbone interact. energy: 0.780 local terms energy: -263.548267 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -77.154 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -821.496446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.496446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.496446 (E_RNA) where: Base-Base interactions energy: -563.133 where: short stacking energy: -236.184 Base-Backbone interact. energy: -1.683 local terms energy: -256.680220 where: bonds (distance) C4'-P energy: -52.539 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -57.967 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -63.281 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -767.242217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.242217 (E_RNA) where: Base-Base interactions energy: -534.200 where: short stacking energy: -222.072 Base-Backbone interact. energy: 0.032 local terms energy: -233.074087 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -66.608 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -746.626632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.626632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.626632 (E_RNA) where: Base-Base interactions energy: -495.143 where: short stacking energy: -221.249 Base-Backbone interact. energy: 2.286 local terms energy: -253.769945 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -61.229 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -731.810997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.810997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.810997 (E_RNA) where: Base-Base interactions energy: -494.575 where: short stacking energy: -224.996 Base-Backbone interact. energy: -0.529 local terms energy: -236.706983 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -668.278852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.278852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.278852 (E_RNA) where: Base-Base interactions energy: -467.117 where: short stacking energy: -185.647 Base-Backbone interact. energy: -0.053 local terms energy: -201.109002 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -49.353 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -655.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.538735 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -208.325 Base-Backbone interact. energy: -0.717 local terms energy: -211.143683 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -579.999951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999951 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -179.113 Base-Backbone interact. energy: 0.604 local terms energy: -179.606671 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -46.827 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -258.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.548056 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -80.378 Base-Backbone interact. energy: 2.454 local terms energy: -136.813051 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: 3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -201.530643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.530643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530643 (E_RNA) where: Base-Base interactions energy: -73.965 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.575 local terms energy: -126.990762 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -873.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.232769 (E_RNA) where: Base-Base interactions energy: -600.715 where: short stacking energy: -250.939 Base-Backbone interact. energy: -1.835 local terms energy: -270.682310 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -80.556 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -811.349638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.349638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.349638 (E_RNA) where: Base-Base interactions energy: -569.437 where: short stacking energy: -218.520 Base-Backbone interact. energy: -0.790 local terms energy: -241.123154 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -63.906 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -796.400592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.400592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.400592 (E_RNA) where: Base-Base interactions energy: -546.758 where: short stacking energy: -240.064 Base-Backbone interact. energy: -0.258 local terms energy: -249.384365 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -765.629982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.629982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.629982 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -221.788 Base-Backbone interact. energy: 0.132 local terms energy: -238.329459 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -65.971 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -694.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.719986 (E_RNA) where: Base-Base interactions energy: -482.284 where: short stacking energy: -189.410 Base-Backbone interact. energy: -0.141 local terms energy: -212.295306 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -26.015 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -685.468933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468933 (E_RNA) where: Base-Base interactions energy: -468.839 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.445 local terms energy: -216.184317 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -59.393 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -628.190837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.190837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.190837 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -178.073 Base-Backbone interact. energy: -2.043 local terms energy: -203.610350 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.265 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -587.353734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353734 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -164.080 Base-Backbone interact. energy: 0.425 local terms energy: -209.022161 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -238.701040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.701040 (E_RNA) where: Base-Base interactions energy: -117.565 where: short stacking energy: -78.204 Base-Backbone interact. energy: 0.605 local terms energy: -121.741183 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -204.407671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.407671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.407671 (E_RNA) where: Base-Base interactions energy: -83.436 where: short stacking energy: -67.938 Base-Backbone interact. energy: 2.542 local terms energy: -123.514062 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -9.596 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -877.361132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.361132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.361132 (E_RNA) where: Base-Base interactions energy: -614.793 where: short stacking energy: -254.442 Base-Backbone interact. energy: -0.486 local terms energy: -262.082070 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -72.405 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -836.950657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.950657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.950657 (E_RNA) where: Base-Base interactions energy: -580.670 where: short stacking energy: -251.571 Base-Backbone interact. energy: -0.452 local terms energy: -255.828837 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -70.241 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -766.699611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.699611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.699611 (E_RNA) where: Base-Base interactions energy: -535.981 where: short stacking energy: -228.802 Base-Backbone interact. energy: -0.156 local terms energy: -230.562570 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -65.742 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -766.907967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.907967 (E_RNA) where: Base-Base interactions energy: -524.023 where: short stacking energy: -221.809 Base-Backbone interact. energy: 1.215 local terms energy: -244.100444 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -68.455 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -703.448329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.448329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.448329 (E_RNA) where: Base-Base interactions energy: -479.919 where: short stacking energy: -212.498 Base-Backbone interact. energy: 2.569 local terms energy: -226.098070 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -62.032 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -666.450613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.450613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.450613 (E_RNA) where: Base-Base interactions energy: -455.029 where: short stacking energy: -193.126 Base-Backbone interact. energy: -1.314 local terms energy: -210.107562 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.523 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -619.856470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.856470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.856470 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -184.116 Base-Backbone interact. energy: 2.336 local terms energy: -208.127731 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -591.136570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136570 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.989 local terms energy: -203.990792 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -233.243119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.243119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.243119 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -71.956 Base-Backbone interact. energy: 1.708 local terms energy: -141.196745 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -4.838 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -198.839836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.839836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.839836 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.574 local terms energy: -124.146598 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 6.582 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -880.166623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.166623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.166623 (E_RNA) where: Base-Base interactions energy: -621.154 where: short stacking energy: -264.584 Base-Backbone interact. energy: 0.612 local terms energy: -259.624489 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -59.620 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -825.438261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.438261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.438261 (E_RNA) where: Base-Base interactions energy: -584.965 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.435 local terms energy: -240.038229 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -72.437 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -772.574272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.574272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.574272 (E_RNA) where: Base-Base interactions energy: -524.911 where: short stacking energy: -224.435 Base-Backbone interact. energy: -0.311 local terms energy: -247.352291 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -51.441 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -773.040118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.040118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.040118 (E_RNA) where: Base-Base interactions energy: -533.546 where: short stacking energy: -222.592 Base-Backbone interact. energy: -0.361 local terms energy: -239.133532 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -65.467 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -711.663178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.663178 (E_RNA) where: Base-Base interactions energy: -489.085 where: short stacking energy: -213.136 Base-Backbone interact. energy: -0.369 local terms energy: -222.208800 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -654.336276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.336276 (E_RNA) where: Base-Base interactions energy: -470.518 where: short stacking energy: -196.729 Base-Backbone interact. energy: -1.851 local terms energy: -181.967409 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -51.179 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -665.312796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.312796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.312796 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -189.074 Base-Backbone interact. energy: -1.580 local terms energy: -209.087994 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -55.643 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: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -581.571991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571991 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -170.708 Base-Backbone interact. energy: -1.724 local terms energy: -185.768308 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -232.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.494644 (E_RNA) where: Base-Base interactions energy: -86.445 where: short stacking energy: -78.512 Base-Backbone interact. energy: 0.104 local terms energy: -146.153183 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -0.428 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: 295 Temperature: 1.350000 Total energy: -220.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204429 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -73.943 Base-Backbone interact. energy: -1.168 local terms energy: -118.440637 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: 12.190 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -883.712859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.712859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.712859 (E_RNA) where: Base-Base interactions energy: -626.478 where: short stacking energy: -260.079 Base-Backbone interact. energy: -1.040 local terms energy: -256.194648 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -78.545 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -828.935150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.935150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.935150 (E_RNA) where: Base-Base interactions energy: -579.330 where: short stacking energy: -249.163 Base-Backbone interact. energy: 0.197 local terms energy: -249.802437 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -73.230 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -798.203463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.203463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.203463 (E_RNA) where: Base-Base interactions energy: -539.363 where: short stacking energy: -221.351 Base-Backbone interact. energy: -1.836 local terms energy: -257.003769 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -71.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -757.842027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.842027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.842027 (E_RNA) where: Base-Base interactions energy: -514.578 where: short stacking energy: -227.345 Base-Backbone interact. energy: 0.168 local terms energy: -243.431720 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -70.049 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -715.440667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.440667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.440667 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -212.547 Base-Backbone interact. energy: -0.666 local terms energy: -227.438579 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -62.954 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: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -649.574578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.574578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.574578 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -174.193 Base-Backbone interact. energy: -1.305 local terms energy: -208.661106 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -44.233 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -599.827515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827515 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -176.978 Base-Backbone interact. energy: -1.665 local terms energy: -203.611025 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -34.680 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -660.030166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.030166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.030166 (E_RNA) where: Base-Base interactions energy: -448.505 where: short stacking energy: -187.294 Base-Backbone interact. energy: -1.455 local terms energy: -210.069838 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -265.300365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.300365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.300365 (E_RNA) where: Base-Base interactions energy: -111.955 where: short stacking energy: -84.147 Base-Backbone interact. energy: -1.422 local terms energy: -151.923808 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -4.477 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -205.609218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.609218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.609218 (E_RNA) where: Base-Base interactions energy: -85.805 where: short stacking energy: -66.352 Base-Backbone interact. energy: -1.768 local terms energy: -118.035742 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 5.780 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -875.641436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.641436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.641436 (E_RNA) where: Base-Base interactions energy: -627.815 where: short stacking energy: -257.709 Base-Backbone interact. energy: 1.252 local terms energy: -249.079027 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -72.151 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: 297 Temperature: 0.950000 Total energy: -815.720041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.720041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.720041 (E_RNA) where: Base-Base interactions energy: -569.752 where: short stacking energy: -228.865 Base-Backbone interact. energy: -1.324 local terms energy: -244.643520 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -780.526241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.526241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.526241 (E_RNA) where: Base-Base interactions energy: -537.275 where: short stacking energy: -232.961 Base-Backbone interact. energy: -0.604 local terms energy: -242.646723 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -65.949 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -712.965729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.965729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.965729 (E_RNA) where: Base-Base interactions energy: -493.871 where: short stacking energy: -218.836 Base-Backbone interact. energy: -1.393 local terms energy: -217.701570 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -738.553049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.553049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.553049 (E_RNA) where: Base-Base interactions energy: -496.978 where: short stacking energy: -222.730 Base-Backbone interact. energy: -0.069 local terms energy: -241.505724 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -65.588 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -622.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.207371 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -194.607 Base-Backbone interact. energy: -0.923 local terms energy: -201.274374 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -605.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784158 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -166.710 Base-Backbone interact. energy: 5.353 local terms energy: -187.750572 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -616.053196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.053196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053196 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -181.618 Base-Backbone interact. energy: -0.936 local terms energy: -194.124111 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -45.124 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: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -220.775808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.775808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.775808 (E_RNA) where: Base-Base interactions energy: -80.777 where: short stacking energy: -77.251 Base-Backbone interact. energy: -1.193 local terms energy: -138.805903 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -193.769880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.769880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.769880 (E_RNA) where: Base-Base interactions energy: -78.561 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.305 local terms energy: -114.904074 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: 5.220 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -878.133358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.133358 (E_RNA) where: Base-Base interactions energy: -612.109 where: short stacking energy: -252.648 Base-Backbone interact. energy: 0.298 local terms energy: -266.322558 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -77.476 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -816.425148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.425148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.425148 (E_RNA) where: Base-Base interactions energy: -588.412 where: short stacking energy: -240.804 Base-Backbone interact. energy: -1.401 local terms energy: -226.612689 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -63.046 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: 298 Temperature: 1.000000 Total energy: -791.199787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.199787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.199787 (E_RNA) where: Base-Base interactions energy: -541.586 where: short stacking energy: -231.127 Base-Backbone interact. energy: 0.041 local terms energy: -249.654466 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -724.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.621796 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -207.179 Base-Backbone interact. energy: 2.004 local terms energy: -225.863793 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -60.858 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -737.814957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.814957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.814957 (E_RNA) where: Base-Base interactions energy: -504.455 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.570 local terms energy: -232.789671 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -69.941 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -622.379764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.379764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.379764 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -187.038 Base-Backbone interact. energy: -2.347 local terms energy: -203.004956 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -665.879172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.879172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.879172 (E_RNA) where: Base-Base interactions energy: -477.860 where: short stacking energy: -196.371 Base-Backbone interact. energy: 3.390 local terms energy: -191.409162 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -48.610 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.628984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.628984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628984 (E_RNA) where: Base-Base interactions energy: -366.892 where: short stacking energy: -153.387 Base-Backbone interact. energy: -1.813 local terms energy: -194.924041 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -38.054 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: 298 Temperature: 1.300000 Total energy: -227.194989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.194989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.194989 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.416 local terms energy: -132.991349 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -32.772 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -236.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.693586 (E_RNA) where: Base-Base interactions energy: -91.359 where: short stacking energy: -71.767 Base-Backbone interact. energy: -1.286 local terms energy: -144.049123 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -886.922725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.922725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.922725 (E_RNA) where: Base-Base interactions energy: -626.940 where: short stacking energy: -266.862 Base-Backbone interact. energy: 0.436 local terms energy: -260.418770 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -75.177 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -834.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.418716 (E_RNA) where: Base-Base interactions energy: -581.910 where: short stacking energy: -244.992 Base-Backbone interact. energy: -0.831 local terms energy: -251.677615 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -71.331 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -767.292971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.292971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.292971 (E_RNA) where: Base-Base interactions energy: -523.981 where: short stacking energy: -217.781 Base-Backbone interact. energy: 4.379 local terms energy: -247.690883 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -769.706037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.706037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.706037 (E_RNA) where: Base-Base interactions energy: -537.468 where: short stacking energy: -230.741 Base-Backbone interact. energy: -0.385 local terms energy: -231.853188 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -64.640 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -721.259434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.259434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.259434 (E_RNA) where: Base-Base interactions energy: -490.439 where: short stacking energy: -200.161 Base-Backbone interact. energy: -1.607 local terms energy: -229.213510 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -690.896649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.896649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.896649 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.574 local terms energy: -223.732448 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -39.223 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -591.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147932 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -174.515 Base-Backbone interact. energy: 2.058 local terms energy: -186.564830 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -26.071 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -485.880795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.880795 (E_RNA) where: Base-Base interactions energy: -304.384 where: short stacking energy: -121.074 Base-Backbone interact. energy: 1.681 local terms energy: -183.177705 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -28.970 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: 299 Temperature: 1.300000 Total energy: -208.650580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.650580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.650580 (E_RNA) where: Base-Base interactions energy: -77.453 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.886 local terms energy: -130.311751 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -204.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.503878 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -55.325 Base-Backbone interact. energy: 0.322 local terms energy: -137.529221 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: 5.400 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -882.366407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.366407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.366407 (E_RNA) where: Base-Base interactions energy: -615.705 where: short stacking energy: -262.322 Base-Backbone interact. energy: 0.080 local terms energy: -266.741622 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -78.753 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -827.265467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.265467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.265467 (E_RNA) where: Base-Base interactions energy: -591.338 where: short stacking energy: -245.240 Base-Backbone interact. energy: -1.713 local terms energy: -234.214682 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -67.695 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: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -788.201925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.201925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.201925 (E_RNA) where: Base-Base interactions energy: -537.220 where: short stacking energy: -231.663 Base-Backbone interact. energy: 0.230 local terms energy: -251.211410 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -70.320 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: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -751.394239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.394239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.394239 (E_RNA) where: Base-Base interactions energy: -524.795 where: short stacking energy: -221.015 Base-Backbone interact. energy: -0.052 local terms energy: -226.547815 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -31.301 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -708.699857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.699857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.699857 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -221.680 Base-Backbone interact. energy: -0.746 local terms energy: -221.290336 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -674.129389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.129389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.129389 (E_RNA) where: Base-Base interactions energy: -452.547 where: short stacking energy: -196.487 Base-Backbone interact. energy: -0.455 local terms energy: -221.126852 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -30.565 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.675192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675192 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.326 local terms energy: -193.560059 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -432.195690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.195690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.195690 (E_RNA) where: Base-Base interactions energy: -279.214 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.315 local terms energy: -151.666372 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -242.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.729368 (E_RNA) where: Base-Base interactions energy: -104.696 where: short stacking energy: -74.920 Base-Backbone interact. energy: -1.354 local terms energy: -136.679288 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -5.059 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: 300 Temperature: 1.350000 Total energy: -195.158775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158775 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -57.361 Base-Backbone interact. energy: 0.404 local terms energy: -130.560975 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: 10.220 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -876.891813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.891813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.891813 (E_RNA) where: Base-Base interactions energy: -611.048 where: short stacking energy: -253.529 Base-Backbone interact. energy: -0.233 local terms energy: -265.611154 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -76.287 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -814.746906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.746906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.746906 (E_RNA) where: Base-Base interactions energy: -572.617 where: short stacking energy: -232.389 Base-Backbone interact. energy: 1.556 local terms energy: -243.685736 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -60.259 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -771.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.947072 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -236.116 Base-Backbone interact. energy: 0.077 local terms energy: -239.906367 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -738.944880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.944880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.944880 (E_RNA) where: Base-Base interactions energy: -506.556 where: short stacking energy: -224.045 Base-Backbone interact. energy: -0.772 local terms energy: -231.616357 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -714.511930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.511930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.511930 (E_RNA) where: Base-Base interactions energy: -505.753 where: short stacking energy: -199.681 Base-Backbone interact. energy: -0.085 local terms energy: -208.673867 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -25.651 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: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -673.310385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.310385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.310385 (E_RNA) where: Base-Base interactions energy: -456.931 where: short stacking energy: -189.747 Base-Backbone interact. energy: -1.246 local terms energy: -215.133025 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -574.551734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.551734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551734 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -171.842 Base-Backbone interact. energy: 5.693 local terms energy: -193.743561 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -40.521 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -471.064009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.064009 (E_RNA) where: Base-Base interactions energy: -299.703 where: short stacking energy: -139.025 Base-Backbone interact. energy: 2.537 local terms energy: -173.898063 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -30.310 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -221.968446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968446 (E_RNA) where: Base-Base interactions energy: -75.967 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.657 local terms energy: -146.658072 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -202.473909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.473909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.473909 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -61.380 Base-Backbone interact. energy: -1.645 local terms energy: -135.571839 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -4.161 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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -892.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.647042 (E_RNA) where: Base-Base interactions energy: -628.295 where: short stacking energy: -263.212 Base-Backbone interact. energy: -0.589 local terms energy: -263.762336 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -80.799 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -814.049470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.049470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.049470 (E_RNA) where: Base-Base interactions energy: -571.283 where: short stacking energy: -237.816 Base-Backbone interact. energy: -1.661 local terms energy: -241.105217 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -758.385551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.385551 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -217.413 Base-Backbone interact. energy: -1.040 local terms energy: -235.585687 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -62.081 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -716.296469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.296469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.296469 (E_RNA) where: Base-Base interactions energy: -492.091 where: short stacking energy: -205.072 Base-Backbone interact. energy: -0.192 local terms energy: -224.014241 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -30.375 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -727.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.691945 (E_RNA) where: Base-Base interactions energy: -506.778 where: short stacking energy: -215.305 Base-Backbone interact. energy: 2.425 local terms energy: -223.338816 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -58.039 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -690.195256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.195256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.195256 (E_RNA) where: Base-Base interactions energy: -460.153 where: short stacking energy: -198.064 Base-Backbone interact. energy: -1.226 local terms energy: -228.816001 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -597.030067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.030067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030067 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -162.087 Base-Backbone interact. energy: -1.941 local terms energy: -203.456295 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -464.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730495 (E_RNA) where: Base-Base interactions energy: -275.390 where: short stacking energy: -136.233 Base-Backbone interact. energy: 0.089 local terms energy: -189.429317 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -253.483114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.483114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.483114 (E_RNA) where: Base-Base interactions energy: -107.884 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.726 local terms energy: -144.873076 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -196.724615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.724615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.724615 (E_RNA) where: Base-Base interactions energy: -72.620 where: short stacking energy: -37.672 Base-Backbone interact. energy: -0.569 local terms energy: -123.535298 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: 0.658 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -870.212148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.212148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.212148 (E_RNA) where: Base-Base interactions energy: -618.657 where: short stacking energy: -264.273 Base-Backbone interact. energy: -0.507 local terms energy: -251.048028 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -811.070785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.070785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.070785 (E_RNA) where: Base-Base interactions energy: -567.103 where: short stacking energy: -229.046 Base-Backbone interact. energy: 2.116 local terms energy: -246.083833 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -63.092 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -780.445876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.445876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.445876 (E_RNA) where: Base-Base interactions energy: -544.217 where: short stacking energy: -226.071 Base-Backbone interact. energy: -1.730 local terms energy: -234.498381 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -722.887450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.887450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.887450 (E_RNA) where: Base-Base interactions energy: -504.171 where: short stacking energy: -218.559 Base-Backbone interact. energy: 0.209 local terms energy: -218.925198 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -60.915 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -742.171983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.171983 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -216.607 Base-Backbone interact. energy: -0.358 local terms energy: -246.162666 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -708.714076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.714076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.714076 (E_RNA) where: Base-Base interactions energy: -477.581 where: short stacking energy: -205.269 Base-Backbone interact. energy: 0.462 local terms energy: -231.595280 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -56.728 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -594.875633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875633 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.324 local terms energy: -198.503772 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -49.799 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: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -426.345239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.345239 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.980 local terms energy: -168.965901 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -206.667998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.667998 (E_RNA) where: Base-Base interactions energy: -68.897 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.375 local terms energy: -137.395715 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: 8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -211.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.123130 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.487 local terms energy: -137.111721 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -2.636 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -857.116253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.116253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.116253 (E_RNA) where: Base-Base interactions energy: -609.500 where: short stacking energy: -258.742 Base-Backbone interact. energy: 0.808 local terms energy: -248.424395 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -829.360571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.360571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.360571 (E_RNA) where: Base-Base interactions energy: -577.651 where: short stacking energy: -231.455 Base-Backbone interact. energy: -0.504 local terms energy: -251.205312 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -69.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -778.656941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.656941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.656941 (E_RNA) where: Base-Base interactions energy: -543.082 where: short stacking energy: -224.865 Base-Backbone interact. energy: -0.208 local terms energy: -235.367057 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -733.490302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.490302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.490302 (E_RNA) where: Base-Base interactions energy: -505.648 where: short stacking energy: -216.878 Base-Backbone interact. energy: -0.217 local terms energy: -227.625619 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -65.975 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -722.454338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.454338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454338 (E_RNA) where: Base-Base interactions energy: -515.412 where: short stacking energy: -213.504 Base-Backbone interact. energy: -0.813 local terms energy: -206.228891 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -55.769 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -692.102046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.102046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.102046 (E_RNA) where: Base-Base interactions energy: -470.229 where: short stacking energy: -191.857 Base-Backbone interact. energy: -2.250 local terms energy: -219.623516 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -603.188396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188396 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -180.548 Base-Backbone interact. energy: 0.219 local terms energy: -196.058128 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -44.607 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: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -424.299678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.299678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.299678 (E_RNA) where: Base-Base interactions energy: -256.230 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.904 local terms energy: -167.165480 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -214.065534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.065534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.065534 (E_RNA) where: Base-Base interactions energy: -77.559 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.591 local terms energy: -135.915332 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -28.585 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -224.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.449961 (E_RNA) where: Base-Base interactions energy: -82.180 where: short stacking energy: -80.324 Base-Backbone interact. energy: 0.897 local terms energy: -143.166967 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -8.506 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -878.248493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.248493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.248493 (E_RNA) where: Base-Base interactions energy: -615.872 where: short stacking energy: -257.608 Base-Backbone interact. energy: -2.715 local terms energy: -259.660984 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -834.307412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.307412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.307412 (E_RNA) where: Base-Base interactions energy: -584.965 where: short stacking energy: -246.044 Base-Backbone interact. energy: -0.993 local terms energy: -248.350324 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -71.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -772.461220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.461220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.461220 (E_RNA) where: Base-Base interactions energy: -540.729 where: short stacking energy: -235.665 Base-Backbone interact. energy: 0.880 local terms energy: -232.612286 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -34.930 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -734.241399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.241399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.241399 (E_RNA) where: Base-Base interactions energy: -492.945 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.050 local terms energy: -241.246818 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -65.813 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -730.017310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.017310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.017310 (E_RNA) where: Base-Base interactions energy: -504.664 where: short stacking energy: -221.277 Base-Backbone interact. energy: 0.138 local terms energy: -225.491474 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -71.856 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -625.495104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.495104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.495104 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -180.814 Base-Backbone interact. energy: -0.549 local terms energy: -212.524091 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -655.786474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.786474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.786474 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -187.447 Base-Backbone interact. energy: -0.802 local terms energy: -209.607723 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -53.226 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -462.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.077531 (E_RNA) where: Base-Base interactions energy: -288.628 where: short stacking energy: -143.667 Base-Backbone interact. energy: -0.768 local terms energy: -172.681051 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -266.459150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.459150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.459150 (E_RNA) where: Base-Base interactions energy: -131.906 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.800 local terms energy: -133.752741 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -7.398 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: 305 Temperature: 1.350000 Total energy: -204.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.115787 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -70.186 Base-Backbone interact. energy: -0.598 local terms energy: -129.468746 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -880.511202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.511202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.511202 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -262.233 Base-Backbone interact. energy: -0.658 local terms energy: -266.987006 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -817.398140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.398140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.398140 (E_RNA) where: Base-Base interactions energy: -573.804 where: short stacking energy: -239.431 Base-Backbone interact. energy: -1.177 local terms energy: -242.417493 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -67.439 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -782.791769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.791769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.791769 (E_RNA) where: Base-Base interactions energy: -539.716 where: short stacking energy: -242.693 Base-Backbone interact. energy: -0.138 local terms energy: -242.937728 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -772.919338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.919338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.919338 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -245.160 Base-Backbone interact. energy: -0.210 local terms energy: -229.753158 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -74.523 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -652.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.256257 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -210.387 Base-Backbone interact. energy: -1.421 local terms energy: -214.721873 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -56.381 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -693.679344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.679344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.679344 (E_RNA) where: Base-Base interactions energy: -483.880 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.288 local terms energy: -209.510729 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -661.392485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.392485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.392485 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -181.890 Base-Backbone interact. energy: -1.140 local terms energy: -215.342185 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -55.186 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: 306 Temperature: 1.250000 Total energy: -475.865269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.865269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865269 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.405 local terms energy: -178.510392 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -36.047 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -249.621202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.621202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.621202 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.765 local terms energy: -147.049283 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: 1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -255.651971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.651971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.651971 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.386 local terms energy: -138.524649 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -1.938 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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -867.221204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.221204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.221204 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -259.254 Base-Backbone interact. energy: -0.186 local terms energy: -252.256619 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -812.980787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.980787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.980787 (E_RNA) where: Base-Base interactions energy: -566.188 where: short stacking energy: -247.346 Base-Backbone interact. energy: -0.858 local terms energy: -245.935456 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -72.325 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: 307 Temperature: 1.000000 Total energy: -810.703339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.703339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.703339 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -236.634 Base-Backbone interact. energy: -0.883 local terms energy: -234.225371 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -27.403 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -761.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.380991 (E_RNA) where: Base-Base interactions energy: -518.124 where: short stacking energy: -226.378 Base-Backbone interact. energy: 0.052 local terms energy: -243.309172 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -62.751 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -657.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.040230 (E_RNA) where: Base-Base interactions energy: -448.537 where: short stacking energy: -180.536 Base-Backbone interact. energy: -1.350 local terms energy: -207.152970 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -48.260 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -688.856156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.856156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.856156 (E_RNA) where: Base-Base interactions energy: -465.358 where: short stacking energy: -203.926 Base-Backbone interact. energy: 1.685 local terms energy: -225.183073 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -56.287 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -665.151506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.151506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.151506 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -201.020 Base-Backbone interact. energy: 0.131 local terms energy: -215.276194 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -488.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.353029 (E_RNA) where: Base-Base interactions energy: -302.830 where: short stacking energy: -145.715 Base-Backbone interact. energy: -1.680 local terms energy: -183.842541 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -35.297 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -274.835422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.835422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835422 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.181 local terms energy: -148.219351 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -1.871 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -198.194984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.194984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.194984 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -57.161 Base-Backbone interact. energy: 4.782 local terms energy: -145.915696 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -858.409274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.409274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.409274 (E_RNA) where: Base-Base interactions energy: -602.565 where: short stacking energy: -250.672 Base-Backbone interact. energy: -1.662 local terms energy: -254.182161 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -71.325 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -807.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.874436 (E_RNA) where: Base-Base interactions energy: -566.456 where: short stacking energy: -248.845 Base-Backbone interact. energy: -0.156 local terms energy: -241.262076 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -801.761505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.761505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.761505 (E_RNA) where: Base-Base interactions energy: -557.185 where: short stacking energy: -232.015 Base-Backbone interact. energy: -0.634 local terms energy: -243.942587 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -763.541614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.541614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.541614 (E_RNA) where: Base-Base interactions energy: -522.298 where: short stacking energy: -228.554 Base-Backbone interact. energy: -0.873 local terms energy: -240.370086 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -68.721 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -702.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.682110 (E_RNA) where: Base-Base interactions energy: -478.900 where: short stacking energy: -202.893 Base-Backbone interact. energy: -0.782 local terms energy: -222.999922 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -649.265400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.265400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.265400 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -180.455 Base-Backbone interact. energy: 0.002 local terms energy: -219.882627 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -685.515748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.515748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515748 (E_RNA) where: Base-Base interactions energy: -480.608 where: short stacking energy: -200.484 Base-Backbone interact. energy: 0.438 local terms energy: -205.346110 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.349 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -489.920773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920773 (E_RNA) where: Base-Base interactions energy: -313.406 where: short stacking energy: -152.559 Base-Backbone interact. energy: -0.485 local terms energy: -176.029418 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -19.783 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -301.810798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.810798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.810798 (E_RNA) where: Base-Base interactions energy: -152.791 where: short stacking energy: -86.578 Base-Backbone interact. energy: 0.761 local terms energy: -149.781538 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -198.882231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.882231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.882231 (E_RNA) where: Base-Base interactions energy: -68.542 where: short stacking energy: -52.941 Base-Backbone interact. energy: -1.251 local terms energy: -129.088528 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -861.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.778135 (E_RNA) where: Base-Base interactions energy: -608.199 where: short stacking energy: -248.594 Base-Backbone interact. energy: -1.760 local terms energy: -251.818831 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -77.463 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: 309 Temperature: 0.950000 Total energy: -814.477007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.477007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.477007 (E_RNA) where: Base-Base interactions energy: -588.735 where: short stacking energy: -251.946 Base-Backbone interact. energy: -0.760 local terms energy: -224.982095 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -797.652088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.652088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.652088 (E_RNA) where: Base-Base interactions energy: -546.964 where: short stacking energy: -239.407 Base-Backbone interact. energy: 0.411 local terms energy: -251.099139 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -75.386 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: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -762.988238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.988238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.988238 (E_RNA) where: Base-Base interactions energy: -528.703 where: short stacking energy: -223.934 Base-Backbone interact. energy: -0.150 local terms energy: -234.135244 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -29.629 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: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -685.848138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.848138 (E_RNA) where: Base-Base interactions energy: -467.534 where: short stacking energy: -182.448 Base-Backbone interact. energy: -1.315 local terms energy: -216.999100 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -53.717 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: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -688.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.771456 (E_RNA) where: Base-Base interactions energy: -459.479 where: short stacking energy: -196.709 Base-Backbone interact. energy: -0.323 local terms energy: -228.969007 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -600.674239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674239 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -189.253 Base-Backbone interact. energy: 1.854 local terms energy: -210.084073 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -45.370 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.498562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.498562 (E_RNA) where: Base-Base interactions energy: -300.925 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.772 local terms energy: -189.801754 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -35.782 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -226.520752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.520752 (E_RNA) where: Base-Base interactions energy: -107.208 where: short stacking energy: -63.290 Base-Backbone interact. energy: 1.417 local terms energy: -120.730179 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 11.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -201.433528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433528 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -66.715 Base-Backbone interact. energy: -0.073 local terms energy: -133.289232 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -5.162 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -886.030961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.030961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.030961 (E_RNA) where: Base-Base interactions energy: -628.305 where: short stacking energy: -261.106 Base-Backbone interact. energy: 2.783 local terms energy: -260.509233 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -820.210524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.210524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.210524 (E_RNA) where: Base-Base interactions energy: -576.537 where: short stacking energy: -237.851 Base-Backbone interact. energy: 0.063 local terms energy: -243.737029 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -774.956986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.956986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.956986 (E_RNA) where: Base-Base interactions energy: -539.135 where: short stacking energy: -230.315 Base-Backbone interact. energy: -0.254 local terms energy: -235.567930 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -68.454 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -761.486691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.486691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.486691 (E_RNA) where: Base-Base interactions energy: -537.042 where: short stacking energy: -231.549 Base-Backbone interact. energy: -1.314 local terms energy: -223.130751 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -718.867862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.867862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.867862 (E_RNA) where: Base-Base interactions energy: -493.575 where: short stacking energy: -213.848 Base-Backbone interact. energy: -0.078 local terms energy: -225.214852 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -58.644 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -689.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214066 (E_RNA) where: Base-Base interactions energy: -470.061 where: short stacking energy: -201.851 Base-Backbone interact. energy: -0.327 local terms energy: -218.826218 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -54.346 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -608.791462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791462 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -186.811 Base-Backbone interact. energy: -0.306 local terms energy: -200.091004 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -500.020456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.020456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.020456 (E_RNA) where: Base-Base interactions energy: -304.440 where: short stacking energy: -142.116 Base-Backbone interact. energy: -1.409 local terms energy: -194.171600 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -36.509 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -212.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.062098 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -58.299 Base-Backbone interact. energy: 4.247 local terms energy: -134.130548 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -212.244696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.244696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.244696 (E_RNA) where: Base-Base interactions energy: -84.536 where: short stacking energy: -60.342 Base-Backbone interact. energy: 6.327 local terms energy: -134.036298 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -877.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.692755 (E_RNA) where: Base-Base interactions energy: -616.075 where: short stacking energy: -264.056 Base-Backbone interact. energy: -1.150 local terms energy: -260.466855 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -830.868303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.868303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.868303 (E_RNA) where: Base-Base interactions energy: -585.911 where: short stacking energy: -245.158 Base-Backbone interact. energy: 0.151 local terms energy: -245.108134 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -66.827 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -772.902179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.902179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.902179 (E_RNA) where: Base-Base interactions energy: -553.175 where: short stacking energy: -230.136 Base-Backbone interact. energy: -0.100 local terms energy: -219.627416 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -63.746 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -764.742159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.742159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.742159 (E_RNA) where: Base-Base interactions energy: -530.127 where: short stacking energy: -227.038 Base-Backbone interact. energy: -0.434 local terms energy: -234.181768 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -72.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -694.217653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.217653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.217653 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -198.980 Base-Backbone interact. energy: -0.512 local terms energy: -221.779417 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -26.069 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -654.508328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.508328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.508328 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -189.765 Base-Backbone interact. energy: 0.483 local terms energy: -215.051579 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -56.501 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -610.002615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.002615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002615 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -175.410 Base-Backbone interact. energy: -0.883 local terms energy: -206.695529 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -51.814 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -492.793361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.793361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793361 (E_RNA) where: Base-Base interactions energy: -314.633 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.396 local terms energy: -177.764726 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -26.592 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -211.450647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450647 (E_RNA) where: Base-Base interactions energy: -90.508 where: short stacking energy: -66.975 Base-Backbone interact. energy: -3.087 local terms energy: -117.856017 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -0.661 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: 311 Temperature: 1.350000 Total energy: -209.236952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.236952 (E_RNA) where: Base-Base interactions energy: -84.270 where: short stacking energy: -65.199 Base-Backbone interact. energy: 1.547 local terms energy: -126.513271 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -882.437954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.437954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.437954 (E_RNA) where: Base-Base interactions energy: -619.158 where: short stacking energy: -263.566 Base-Backbone interact. energy: -1.779 local terms energy: -261.501534 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -75.050 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -820.495423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.495423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.495423 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -248.040 Base-Backbone interact. energy: -0.866 local terms energy: -239.075603 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -70.600 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -789.321561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.321561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.321561 (E_RNA) where: Base-Base interactions energy: -555.954 where: short stacking energy: -254.275 Base-Backbone interact. energy: -0.274 local terms energy: -233.093656 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -72.842 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: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -765.257008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.257008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.257008 (E_RNA) where: Base-Base interactions energy: -532.814 where: short stacking energy: -228.421 Base-Backbone interact. energy: -0.557 local terms energy: -231.885321 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -69.324 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -703.105365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.105365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.105365 (E_RNA) where: Base-Base interactions energy: -470.622 where: short stacking energy: -200.136 Base-Backbone interact. energy: -1.390 local terms energy: -231.092638 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -53.046 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: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -656.008784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.008784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.008784 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.776 local terms energy: -214.933749 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -630.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.796446 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -195.981 Base-Backbone interact. energy: 0.208 local terms energy: -212.082812 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -481.729251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.729251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.729251 (E_RNA) where: Base-Base interactions energy: -301.373 where: short stacking energy: -140.457 Base-Backbone interact. energy: -1.624 local terms energy: -178.731422 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -28.097 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -234.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.982531 (E_RNA) where: Base-Base interactions energy: -104.590 where: short stacking energy: -61.483 Base-Backbone interact. energy: -1.257 local terms energy: -129.135858 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -209.579558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.579558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.579558 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.614 local terms energy: -148.559630 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: 10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -875.818190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.818190 (E_RNA) where: Base-Base interactions energy: -612.104 where: short stacking energy: -264.245 Base-Backbone interact. energy: -0.809 local terms energy: -262.904858 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -78.837 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -803.968982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.968982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.968982 (E_RNA) where: Base-Base interactions energy: -564.391 where: short stacking energy: -243.354 Base-Backbone interact. energy: -1.040 local terms energy: -238.538534 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -61.980 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -787.487447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.487447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.487447 (E_RNA) where: Base-Base interactions energy: -541.627 where: short stacking energy: -220.591 Base-Backbone interact. energy: -1.804 local terms energy: -244.056625 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -70.232 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: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -755.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.885585 (E_RNA) where: Base-Base interactions energy: -531.211 where: short stacking energy: -237.866 Base-Backbone interact. energy: 1.078 local terms energy: -225.752845 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -68.983 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -691.332141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.332141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.332141 (E_RNA) where: Base-Base interactions energy: -466.209 where: short stacking energy: -202.530 Base-Backbone interact. energy: -0.637 local terms energy: -224.485980 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -628.065928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.065928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.065928 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -176.471 Base-Backbone interact. energy: -0.617 local terms energy: -219.675188 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -54.182 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -640.002228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.002228 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.192 local terms energy: -210.798523 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -49.518 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -482.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855848 (E_RNA) where: Base-Base interactions energy: -289.376 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.849 local terms energy: -192.631025 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -45.203 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -233.759612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.759612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.759612 (E_RNA) where: Base-Base interactions energy: -91.998 where: short stacking energy: -80.955 Base-Backbone interact. energy: -3.080 local terms energy: -138.681281 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -6.394 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: 313 Temperature: 1.350000 Total energy: -266.678798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.678798 (E_RNA) where: Base-Base interactions energy: -130.114 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.387 local terms energy: -136.178029 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -834.621527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.621527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.621527 (E_RNA) where: Base-Base interactions energy: -576.001 where: short stacking energy: -240.917 Base-Backbone interact. energy: -1.435 local terms energy: -257.185600 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -31.992 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: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -861.029511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.029511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.029511 (E_RNA) where: Base-Base interactions energy: -598.032 where: short stacking energy: -253.333 Base-Backbone interact. energy: -1.715 local terms energy: -261.282674 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -76.791 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -789.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.924018 (E_RNA) where: Base-Base interactions energy: -548.700 where: short stacking energy: -234.526 Base-Backbone interact. energy: -0.891 local terms energy: -240.333308 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -33.346 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -746.205584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.205584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205584 (E_RNA) where: Base-Base interactions energy: -528.564 where: short stacking energy: -226.742 Base-Backbone interact. energy: -0.519 local terms energy: -217.122389 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -719.904896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.904896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.904896 (E_RNA) where: Base-Base interactions energy: -497.419 where: short stacking energy: -217.182 Base-Backbone interact. energy: 6.077 local terms energy: -228.562635 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -62.510 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -635.089441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.089441 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -194.680 Base-Backbone interact. energy: -0.307 local terms energy: -215.335016 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -651.280510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.280510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.280510 (E_RNA) where: Base-Base interactions energy: -459.389 where: short stacking energy: -194.081 Base-Backbone interact. energy: -1.065 local terms energy: -190.826282 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -54.305 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -484.797906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.797906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797906 (E_RNA) where: Base-Base interactions energy: -313.069 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.621 local terms energy: -171.107413 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -36.797 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -224.503188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.503188 (E_RNA) where: Base-Base interactions energy: -104.241 where: short stacking energy: -82.365 Base-Backbone interact. energy: 1.102 local terms energy: -121.364080 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -238.292574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292574 (E_RNA) where: Base-Base interactions energy: -105.384 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.587 local terms energy: -132.321837 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -835.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.570598 (E_RNA) where: Base-Base interactions energy: -594.979 where: short stacking energy: -236.613 Base-Backbone interact. energy: -1.552 local terms energy: -239.039360 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -65.355 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -860.364139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.364139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.364139 (E_RNA) where: Base-Base interactions energy: -606.260 where: short stacking energy: -246.732 Base-Backbone interact. energy: 0.061 local terms energy: -254.164597 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -73.249 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -781.051485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.051485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.051485 (E_RNA) where: Base-Base interactions energy: -537.685 where: short stacking energy: -232.752 Base-Backbone interact. energy: -0.015 local terms energy: -243.351644 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -28.768 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -752.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.451558 (E_RNA) where: Base-Base interactions energy: -524.467 where: short stacking energy: -217.531 Base-Backbone interact. energy: -2.373 local terms energy: -225.610803 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -56.466 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -705.121774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.121774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.121774 (E_RNA) where: Base-Base interactions energy: -483.099 where: short stacking energy: -214.692 Base-Backbone interact. energy: -0.486 local terms energy: -221.535954 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -63.046 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: 315 Temperature: 1.150000 Total energy: -639.488831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.488831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.488831 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -206.235 Base-Backbone interact. energy: 0.749 local terms energy: -214.906384 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -22.704 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: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -635.463575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.463575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.463575 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.643 local terms energy: -190.173181 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -54.913 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: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -536.077634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077634 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.592 local terms energy: -202.778463 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -39.710 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: 315 Temperature: 1.300000 Total energy: -210.699447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.699447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.699447 (E_RNA) where: Base-Base interactions energy: -67.759 where: short stacking energy: -47.365 Base-Backbone interact. energy: -0.506 local terms energy: -142.434818 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: 7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -202.626380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626380 (E_RNA) where: Base-Base interactions energy: -77.151 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.244 local terms energy: -125.231941 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -871.877457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.877457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.877457 (E_RNA) where: Base-Base interactions energy: -613.949 where: short stacking energy: -261.373 Base-Backbone interact. energy: -0.587 local terms energy: -257.341507 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -72.673 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: 316 Temperature: 0.950000 Total energy: -813.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.440240 (E_RNA) where: Base-Base interactions energy: -577.569 where: short stacking energy: -223.913 Base-Backbone interact. energy: -0.196 local terms energy: -235.675594 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -800.189955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.189955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.189955 (E_RNA) where: Base-Base interactions energy: -550.365 where: short stacking energy: -247.422 Base-Backbone interact. energy: -0.150 local terms energy: -249.674769 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -74.692 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -775.423974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.423974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.423974 (E_RNA) where: Base-Base interactions energy: -544.590 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.064 local terms energy: -230.769613 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -28.907 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -693.901357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.901357 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -202.966 Base-Backbone interact. energy: -0.206 local terms energy: -218.901380 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -612.802669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802669 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -178.654 Base-Backbone interact. energy: -0.067 local terms energy: -205.878491 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -46.311 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: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -649.504114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.504114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.504114 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -186.332 Base-Backbone interact. energy: 1.023 local terms energy: -223.429439 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -55.113 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -529.706006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.706006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.706006 (E_RNA) where: Base-Base interactions energy: -336.488 where: short stacking energy: -145.705 Base-Backbone interact. energy: -1.121 local terms energy: -192.096039 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -33.618 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -216.020310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.020310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.020310 (E_RNA) where: Base-Base interactions energy: -78.325 where: short stacking energy: -65.557 Base-Backbone interact. energy: 1.391 local terms energy: -139.086076 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -196.049833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.049833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.049833 (E_RNA) where: Base-Base interactions energy: -69.531 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.886 local terms energy: -125.632714 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -884.498419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.498419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498419 (E_RNA) where: Base-Base interactions energy: -624.604 where: short stacking energy: -255.948 Base-Backbone interact. energy: -0.855 local terms energy: -259.038885 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -74.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -824.615602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.615602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.615602 (E_RNA) where: Base-Base interactions energy: -585.007 where: short stacking energy: -228.485 Base-Backbone interact. energy: -1.128 local terms energy: -238.480534 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -779.700499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.700499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.700499 (E_RNA) where: Base-Base interactions energy: -540.312 where: short stacking energy: -239.975 Base-Backbone interact. energy: -0.127 local terms energy: -239.261277 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -32.927 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: 317 Temperature: 1.050000 Total energy: -759.127357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.127357 (E_RNA) where: Base-Base interactions energy: -519.812 where: short stacking energy: -223.093 Base-Backbone interact. energy: -0.126 local terms energy: -239.189618 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -70.564 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -697.182704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.182704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.182704 (E_RNA) where: Base-Base interactions energy: -469.193 where: short stacking energy: -199.542 Base-Backbone interact. energy: 0.120 local terms energy: -228.109998 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -51.591 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -631.233059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.233059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.233059 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -187.431 Base-Backbone interact. energy: -0.747 local terms energy: -212.089350 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -57.100 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -652.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.335213 (E_RNA) where: Base-Base interactions energy: -451.012 where: short stacking energy: -189.118 Base-Backbone interact. energy: -1.670 local terms energy: -199.652817 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -512.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.425004 (E_RNA) where: Base-Base interactions energy: -334.752 where: short stacking energy: -151.740 Base-Backbone interact. energy: -0.975 local terms energy: -176.698192 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -41.675 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -241.012237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.012237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.012237 (E_RNA) where: Base-Base interactions energy: -109.513 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.295 local terms energy: -131.204909 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -211.750920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.750920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.750920 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -75.696 Base-Backbone interact. energy: -0.803 local terms energy: -126.312653 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: 1.101 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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -880.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.517956 (E_RNA) where: Base-Base interactions energy: -621.606 where: short stacking energy: -256.432 Base-Backbone interact. energy: -1.029 local terms energy: -257.882880 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -836.030872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.030872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.030872 (E_RNA) where: Base-Base interactions energy: -591.074 where: short stacking energy: -228.654 Base-Backbone interact. energy: -0.723 local terms energy: -244.232939 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -65.624 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -790.480012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.480012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.480012 (E_RNA) where: Base-Base interactions energy: -553.412 where: short stacking energy: -234.956 Base-Backbone interact. energy: 0.170 local terms energy: -237.238343 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -73.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -733.832916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.832916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.832916 (E_RNA) where: Base-Base interactions energy: -522.055 where: short stacking energy: -222.816 Base-Backbone interact. energy: 0.450 local terms energy: -212.227640 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -63.796 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -659.999023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.999023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.999023 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -199.862 Base-Backbone interact. energy: -0.410 local terms energy: -219.394400 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -51.340 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -676.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.054464 (E_RNA) where: Base-Base interactions energy: -474.884 where: short stacking energy: -195.728 Base-Backbone interact. energy: -2.151 local terms energy: -199.018885 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -54.569 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -664.899751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.899751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.899751 (E_RNA) where: Base-Base interactions energy: -453.753 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.468 local terms energy: -210.679414 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -517.440967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440967 (E_RNA) where: Base-Base interactions energy: -325.731 where: short stacking energy: -164.177 Base-Backbone interact. energy: 0.459 local terms energy: -192.169601 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -216.666259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666259 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.377 local terms energy: -132.678512 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -1.770 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -206.112414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.112414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.112414 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -49.852 Base-Backbone interact. energy: -1.904 local terms energy: -144.113984 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: 6.453 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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -873.543249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.543249 (E_RNA) where: Base-Base interactions energy: -615.925 where: short stacking energy: -260.988 Base-Backbone interact. energy: 0.546 local terms energy: -258.164618 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -78.280 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -815.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.589573 (E_RNA) where: Base-Base interactions energy: -571.229 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.738 local terms energy: -243.622323 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -803.608199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.608199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.608199 (E_RNA) where: Base-Base interactions energy: -552.956 where: short stacking energy: -242.395 Base-Backbone interact. energy: -1.136 local terms energy: -249.516012 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -739.126364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.126364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.126364 (E_RNA) where: Base-Base interactions energy: -498.788 where: short stacking energy: -217.983 Base-Backbone interact. energy: 0.260 local terms energy: -240.598092 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -58.503 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -659.983783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.983783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.983783 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -200.820 Base-Backbone interact. energy: -1.175 local terms energy: -216.988568 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -50.394 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -677.637299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637299 (E_RNA) where: Base-Base interactions energy: -468.107 where: short stacking energy: -191.982 Base-Backbone interact. energy: -1.195 local terms energy: -208.334687 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -44.819 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -649.917274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.917274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.917274 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -166.871 Base-Backbone interact. energy: -1.735 local terms energy: -216.764276 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -56.440 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -508.380975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.380975 (E_RNA) where: Base-Base interactions energy: -321.895 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.263 local terms energy: -186.223178 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -238.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019572 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -76.644 Base-Backbone interact. energy: -0.528 local terms energy: -159.313596 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -204.615727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.615727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.615727 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -58.939 Base-Backbone interact. energy: -1.139 local terms energy: -142.090768 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -5.626 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -875.049021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.049021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.049021 (E_RNA) where: Base-Base interactions energy: -622.618 where: short stacking energy: -264.379 Base-Backbone interact. energy: -1.739 local terms energy: -250.691668 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -76.141 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -826.114647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.114647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.114647 (E_RNA) where: Base-Base interactions energy: -590.188 where: short stacking energy: -228.828 Base-Backbone interact. energy: -1.737 local terms energy: -234.188891 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -57.608 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -804.137465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.137465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.137465 (E_RNA) where: Base-Base interactions energy: -550.943 where: short stacking energy: -243.129 Base-Backbone interact. energy: -0.131 local terms energy: -253.063182 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -72.731 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: 320 Temperature: 1.050000 Total energy: -748.599388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.599388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.599388 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -226.983 Base-Backbone interact. energy: -0.416 local terms energy: -239.809443 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -708.237358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.237358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.237358 (E_RNA) where: Base-Base interactions energy: -487.437 where: short stacking energy: -210.981 Base-Backbone interact. energy: 0.403 local terms energy: -221.204159 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -54.591 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -625.488645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.488645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.488645 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -184.218 Base-Backbone interact. energy: 0.077 local terms energy: -201.914186 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -664.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.063830 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -210.413 Base-Backbone interact. energy: 1.691 local terms energy: -220.734205 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -58.520 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -501.174147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174147 (E_RNA) where: Base-Base interactions energy: -321.138 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.410 local terms energy: -179.626445 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -42.382 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: 320 Temperature: 1.300000 Total energy: -235.866756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.866756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.866756 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -76.704 Base-Backbone interact. energy: -2.144 local terms energy: -142.965319 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -7.716 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: 320 Temperature: 1.350000 Total energy: -210.744508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.744508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.744508 (E_RNA) where: Base-Base interactions energy: -74.843 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.669 local terms energy: -135.232834 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: 2.484 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -854.738757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.738757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.738757 (E_RNA) where: Base-Base interactions energy: -606.083 where: short stacking energy: -258.476 Base-Backbone interact. energy: -0.222 local terms energy: -248.433943 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -71.487 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -820.834886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.834886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.834886 (E_RNA) where: Base-Base interactions energy: -587.211 where: short stacking energy: -241.336 Base-Backbone interact. energy: 0.497 local terms energy: -234.120866 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -769.173789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.173789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.173789 (E_RNA) where: Base-Base interactions energy: -524.514 where: short stacking energy: -221.121 Base-Backbone interact. energy: -1.019 local terms energy: -243.641343 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -69.711 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: 321 Temperature: 1.050000 Total energy: -767.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.756181 (E_RNA) where: Base-Base interactions energy: -531.368 where: short stacking energy: -236.584 Base-Backbone interact. energy: -1.309 local terms energy: -235.079222 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -67.689 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: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -708.026857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.026857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.026857 (E_RNA) where: Base-Base interactions energy: -491.072 where: short stacking energy: -207.748 Base-Backbone interact. energy: -0.690 local terms energy: -216.264438 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -54.795 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -679.044573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.044573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.044573 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -209.627 Base-Backbone interact. energy: -0.719 local terms energy: -207.651786 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -604.083082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083082 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.845 local terms energy: -171.810145 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -37.850 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -497.673405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.673405 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.050 local terms energy: -189.130910 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -227.221476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.221476 (E_RNA) where: Base-Base interactions energy: -86.604 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.768 local terms energy: -139.850282 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: 2.404 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -190.144525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.144525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.144525 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -44.987 Base-Backbone interact. energy: -1.289 local terms energy: -135.669332 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -831.349141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.349141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.349141 (E_RNA) where: Base-Base interactions energy: -585.195 where: short stacking energy: -232.799 Base-Backbone interact. energy: -1.379 local terms energy: -244.775823 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -850.137768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.137768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.137768 (E_RNA) where: Base-Base interactions energy: -598.981 where: short stacking energy: -257.755 Base-Backbone interact. energy: -0.419 local terms energy: -250.737334 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -71.089 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -775.251921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.251921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.251921 (E_RNA) where: Base-Base interactions energy: -542.736 where: short stacking energy: -224.550 Base-Backbone interact. energy: 0.055 local terms energy: -232.570867 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -63.826 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: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -782.426479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.426479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.426479 (E_RNA) where: Base-Base interactions energy: -548.790 where: short stacking energy: -227.429 Base-Backbone interact. energy: -0.269 local terms energy: -233.366762 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -67.631 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -680.917489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.917489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.917489 (E_RNA) where: Base-Base interactions energy: -463.505 where: short stacking energy: -203.173 Base-Backbone interact. energy: 0.230 local terms energy: -217.643005 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -59.327 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -661.792690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.792690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.792690 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -177.125 Base-Backbone interact. energy: -0.382 local terms energy: -225.307987 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -580.982770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982770 (E_RNA) where: Base-Base interactions energy: -389.965 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.430 local terms energy: -190.587381 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -479.016053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.016053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.016053 (E_RNA) where: Base-Base interactions energy: -288.433 where: short stacking energy: -141.568 Base-Backbone interact. energy: -1.552 local terms energy: -189.031454 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -37.230 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -261.527140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.527140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527140 (E_RNA) where: Base-Base interactions energy: -121.979 where: short stacking energy: -69.036 Base-Backbone interact. energy: -2.360 local terms energy: -137.188255 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -3.047 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -218.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.895528 (E_RNA) where: Base-Base interactions energy: -94.381 where: short stacking energy: -58.438 Base-Backbone interact. energy: 0.451 local terms energy: -124.965878 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -846.929262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.929262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.929262 (E_RNA) where: Base-Base interactions energy: -588.676 where: short stacking energy: -236.413 Base-Backbone interact. energy: -2.337 local terms energy: -255.916038 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -63.890 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: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -840.635617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.635617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.635617 (E_RNA) where: Base-Base interactions energy: -596.859 where: short stacking energy: -247.291 Base-Backbone interact. energy: -2.001 local terms energy: -241.776268 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -64.233 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -779.799762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.799762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.799762 (E_RNA) where: Base-Base interactions energy: -530.114 where: short stacking energy: -247.853 Base-Backbone interact. energy: -0.284 local terms energy: -249.402056 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -74.993 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -789.553171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.553171 (E_RNA) where: Base-Base interactions energy: -547.928 where: short stacking energy: -238.198 Base-Backbone interact. energy: -0.133 local terms energy: -241.492029 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -68.258 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -707.468965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.468965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.468965 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -217.617 Base-Backbone interact. energy: -1.023 local terms energy: -222.001228 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -58.444 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: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -686.767816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.767816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.767816 (E_RNA) where: Base-Base interactions energy: -480.352 where: short stacking energy: -186.418 Base-Backbone interact. energy: -1.471 local terms energy: -204.945422 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -611.312986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312986 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -196.042 Base-Backbone interact. energy: -1.290 local terms energy: -206.381449 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -53.790 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -512.896995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896995 (E_RNA) where: Base-Base interactions energy: -320.861 where: short stacking energy: -162.786 Base-Backbone interact. energy: -1.206 local terms energy: -190.830022 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -256.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.464994 (E_RNA) where: Base-Base interactions energy: -117.687 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.508 local terms energy: -138.269430 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: 0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -207.417601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.417601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.417601 (E_RNA) where: Base-Base interactions energy: -84.520 where: short stacking energy: -68.424 Base-Backbone interact. energy: -0.575 local terms energy: -122.322737 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -834.204536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.204536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.204536 (E_RNA) where: Base-Base interactions energy: -580.637 where: short stacking energy: -239.067 Base-Backbone interact. energy: -0.844 local terms energy: -252.723429 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -36.571 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: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -851.650482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.650482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.650482 (E_RNA) where: Base-Base interactions energy: -606.670 where: short stacking energy: -246.730 Base-Backbone interact. energy: -1.107 local terms energy: -243.873055 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -70.701 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -775.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.427537 (E_RNA) where: Base-Base interactions energy: -533.997 where: short stacking energy: -237.123 Base-Backbone interact. energy: 0.569 local terms energy: -241.999278 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -71.399 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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -775.928947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.928947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.928947 (E_RNA) where: Base-Base interactions energy: -522.423 where: short stacking energy: -231.815 Base-Backbone interact. energy: -0.377 local terms energy: -253.128222 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -34.474 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -695.940047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.940047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.940047 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.112 local terms energy: -230.949017 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.819 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -711.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.220678 (E_RNA) where: Base-Base interactions energy: -497.939 where: short stacking energy: -215.365 Base-Backbone interact. energy: 1.139 local terms energy: -214.420421 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -577.057371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.057371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057371 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -169.333 Base-Backbone interact. energy: 3.252 local terms energy: -199.047854 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -475.775886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.775886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.775886 (E_RNA) where: Base-Base interactions energy: -305.267 where: short stacking energy: -139.392 Base-Backbone interact. energy: -1.174 local terms energy: -169.335102 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -22.167 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -224.836404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.836404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.836404 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.930 local terms energy: -129.296916 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 3.387 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -237.203876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.203876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.203876 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.347 local terms energy: -146.823866 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -12.672 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -848.173287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.173287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.173287 (E_RNA) where: Base-Base interactions energy: -590.087 where: short stacking energy: -252.281 Base-Backbone interact. energy: -1.836 local terms energy: -256.250938 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -43.170 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -842.669175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.669175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.669175 (E_RNA) where: Base-Base interactions energy: -591.178 where: short stacking energy: -248.569 Base-Backbone interact. energy: 0.476 local terms energy: -251.966887 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -774.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.153768 (E_RNA) where: Base-Base interactions energy: -543.043 where: short stacking energy: -229.883 Base-Backbone interact. energy: -0.964 local terms energy: -230.146468 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -74.643 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -752.066902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.066902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.066902 (E_RNA) where: Base-Base interactions energy: -507.639 where: short stacking energy: -230.884 Base-Backbone interact. energy: -1.089 local terms energy: -243.338820 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -683.897201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.897201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.897201 (E_RNA) where: Base-Base interactions energy: -480.402 where: short stacking energy: -203.177 Base-Backbone interact. energy: 1.009 local terms energy: -204.504388 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -45.799 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -677.391105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.391105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.391105 (E_RNA) where: Base-Base interactions energy: -465.577 where: short stacking energy: -191.247 Base-Backbone interact. energy: 0.286 local terms energy: -212.099805 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.102 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -599.768019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768019 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -186.485 Base-Backbone interact. energy: -0.858 local terms energy: -199.139074 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.497 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -490.909980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.909980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909980 (E_RNA) where: Base-Base interactions energy: -305.355 where: short stacking energy: -144.328 Base-Backbone interact. energy: -0.847 local terms energy: -184.707907 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -37.718 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -234.983651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.983651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.983651 (E_RNA) where: Base-Base interactions energy: -96.343 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.962 local terms energy: -137.679461 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -225.500634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.500634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.500634 (E_RNA) where: Base-Base interactions energy: -91.001 where: short stacking energy: -64.019 Base-Backbone interact. energy: 4.053 local terms energy: -138.552425 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -3.712 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -828.854018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.854018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.854018 (E_RNA) where: Base-Base interactions energy: -583.101 where: short stacking energy: -239.767 Base-Backbone interact. energy: -0.236 local terms energy: -245.517013 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -851.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.063783 (E_RNA) where: Base-Base interactions energy: -595.788 where: short stacking energy: -245.681 Base-Backbone interact. energy: -1.883 local terms energy: -253.392394 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -790.097399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.097399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097399 (E_RNA) where: Base-Base interactions energy: -543.224 where: short stacking energy: -230.978 Base-Backbone interact. energy: -0.555 local terms energy: -246.318237 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -72.194 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -757.610950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.610950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.610950 (E_RNA) where: Base-Base interactions energy: -527.874 where: short stacking energy: -217.382 Base-Backbone interact. energy: 1.893 local terms energy: -231.630331 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -671.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.387626 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -199.595 Base-Backbone interact. energy: 0.024 local terms energy: -226.598862 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -674.857214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.857214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.857214 (E_RNA) where: Base-Base interactions energy: -482.621 where: short stacking energy: -199.299 Base-Backbone interact. energy: -0.796 local terms energy: -191.440313 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -55.465 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -599.151367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151367 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -182.890 Base-Backbone interact. energy: -1.277 local terms energy: -198.622624 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -444.171896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.171896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.171896 (E_RNA) where: Base-Base interactions energy: -274.223 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.128 local terms energy: -169.819923 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -213.086538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.086538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.086538 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -37.348 Base-Backbone interact. energy: 0.537 local terms energy: -143.686991 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: 5.809 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -208.449776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.449776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.449776 (E_RNA) where: Base-Base interactions energy: -97.427 where: short stacking energy: -65.002 Base-Backbone interact. energy: -2.981 local terms energy: -108.041985 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -836.752021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.752021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.752021 (E_RNA) where: Base-Base interactions energy: -585.001 where: short stacking energy: -242.130 Base-Backbone interact. energy: -0.722 local terms energy: -251.029954 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -41.182 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -854.789667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.789667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.789667 (E_RNA) where: Base-Base interactions energy: -597.487 where: short stacking energy: -255.912 Base-Backbone interact. energy: -3.628 local terms energy: -253.675456 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -72.614 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -763.550939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.550939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.550939 (E_RNA) where: Base-Base interactions energy: -523.975 where: short stacking energy: -227.188 Base-Backbone interact. energy: -0.344 local terms energy: -239.231177 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -70.842 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -755.739125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.739125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.739125 (E_RNA) where: Base-Base interactions energy: -524.921 where: short stacking energy: -224.265 Base-Backbone interact. energy: -0.923 local terms energy: -229.895283 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -66.374 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -687.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.059496 (E_RNA) where: Base-Base interactions energy: -477.908 where: short stacking energy: -196.172 Base-Backbone interact. energy: 1.618 local terms energy: -210.769444 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -50.860 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -693.835578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.835578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.835578 (E_RNA) where: Base-Base interactions energy: -488.837 where: short stacking energy: -203.029 Base-Backbone interact. energy: -0.504 local terms energy: -204.494720 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -598.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408356 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -175.916 Base-Backbone interact. energy: -1.488 local terms energy: -195.958830 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -43.869 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: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -492.827133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.827133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.827133 (E_RNA) where: Base-Base interactions energy: -303.728 where: short stacking energy: -139.045 Base-Backbone interact. energy: -1.052 local terms energy: -188.046345 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -238.464836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.464836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.464836 (E_RNA) where: Base-Base interactions energy: -87.902 where: short stacking energy: -86.091 Base-Backbone interact. energy: -0.231 local terms energy: -150.331952 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -218.046680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.046680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046680 (E_RNA) where: Base-Base interactions energy: -87.364 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.695 local terms energy: -129.987889 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: 2.178 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -864.857182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.857182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.857182 (E_RNA) where: Base-Base interactions energy: -614.408 where: short stacking energy: -258.392 Base-Backbone interact. energy: -1.345 local terms energy: -249.103917 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -69.010 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: 328 Temperature: 0.950000 Total energy: -818.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.665565 (E_RNA) where: Base-Base interactions energy: -588.250 where: short stacking energy: -232.340 Base-Backbone interact. energy: -0.985 local terms energy: -229.431019 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -58.649 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: 328 Temperature: 1.000000 Total energy: -778.929162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.929162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.929162 (E_RNA) where: Base-Base interactions energy: -528.508 where: short stacking energy: -232.667 Base-Backbone interact. energy: 0.787 local terms energy: -251.208805 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -74.114 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -746.605947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.605947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.605947 (E_RNA) where: Base-Base interactions energy: -517.100 where: short stacking energy: -207.949 Base-Backbone interact. energy: -0.290 local terms energy: -229.215373 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -712.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.567374 (E_RNA) where: Base-Base interactions energy: -498.601 where: short stacking energy: -224.354 Base-Backbone interact. energy: 2.530 local terms energy: -216.496293 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -60.630 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: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -666.669462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.669462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.669462 (E_RNA) where: Base-Base interactions energy: -461.823 where: short stacking energy: -190.535 Base-Backbone interact. energy: -0.457 local terms energy: -204.389308 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.657 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -595.644227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644227 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -193.008 Base-Backbone interact. energy: -0.619 local terms energy: -193.918297 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -44.379 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -485.488326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.488326 (E_RNA) where: Base-Base interactions energy: -306.609 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.796 local terms energy: -178.083319 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -39.069 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -219.033544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.033544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033544 (E_RNA) where: Base-Base interactions energy: -84.075 where: short stacking energy: -77.820 Base-Backbone interact. energy: 2.888 local terms energy: -137.845982 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: 4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -221.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083815 (E_RNA) where: Base-Base interactions energy: -83.864 where: short stacking energy: -81.986 Base-Backbone interact. energy: 0.668 local terms energy: -137.887547 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -855.052786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.052786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.052786 (E_RNA) where: Base-Base interactions energy: -611.242 where: short stacking energy: -247.228 Base-Backbone interact. energy: -0.087 local terms energy: -243.723430 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -70.186 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: 329 Temperature: 0.950000 Total energy: -818.547117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.547117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.547117 (E_RNA) where: Base-Base interactions energy: -582.769 where: short stacking energy: -232.890 Base-Backbone interact. energy: -0.985 local terms energy: -234.792702 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -61.170 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -783.566075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.566075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.566075 (E_RNA) where: Base-Base interactions energy: -523.517 where: short stacking energy: -237.053 Base-Backbone interact. energy: 0.419 local terms energy: -260.468791 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -73.262 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -772.048127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.048127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.048127 (E_RNA) where: Base-Base interactions energy: -537.107 where: short stacking energy: -232.767 Base-Backbone interact. energy: 0.195 local terms energy: -235.135622 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -64.847 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: 329 Temperature: 1.100000 Total energy: -698.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.455724 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -195.681 Base-Backbone interact. energy: -2.428 local terms energy: -216.116828 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -648.875946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.875946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.875946 (E_RNA) where: Base-Base interactions energy: -454.157 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.570 local terms energy: -194.149233 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -618.553327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.553327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.553327 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -191.677 Base-Backbone interact. energy: -1.276 local terms energy: -194.568225 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -54.836 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -487.673952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.673952 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -135.677 Base-Backbone interact. energy: 2.818 local terms energy: -183.810029 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -233.288879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.288879 (E_RNA) where: Base-Base interactions energy: -92.949 where: short stacking energy: -76.884 Base-Backbone interact. energy: -0.051 local terms energy: -140.288686 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -2.228 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: 329 Temperature: 1.350000 Total energy: -237.703286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.703286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.703286 (E_RNA) where: Base-Base interactions energy: -104.265 where: short stacking energy: -84.880 Base-Backbone interact. energy: 1.049 local terms energy: -134.487672 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -9.938 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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -834.521459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.521459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.521459 (E_RNA) where: Base-Base interactions energy: -587.360 where: short stacking energy: -237.543 Base-Backbone interact. energy: 0.430 local terms energy: -247.591833 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -837.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.861884 (E_RNA) where: Base-Base interactions energy: -601.271 where: short stacking energy: -247.983 Base-Backbone interact. energy: -2.714 local terms energy: -233.876438 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -68.214 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -769.287337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.287337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.287337 (E_RNA) where: Base-Base interactions energy: -525.914 where: short stacking energy: -229.339 Base-Backbone interact. energy: 1.237 local terms energy: -244.611002 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -67.719 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -782.464097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.464097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.464097 (E_RNA) where: Base-Base interactions energy: -527.960 where: short stacking energy: -229.991 Base-Backbone interact. energy: -0.139 local terms energy: -254.364376 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -696.711442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.711442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.711442 (E_RNA) where: Base-Base interactions energy: -469.754 where: short stacking energy: -203.759 Base-Backbone interact. energy: 0.645 local terms energy: -227.602623 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -50.828 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: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -668.249515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.249515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.249515 (E_RNA) where: Base-Base interactions energy: -470.680 where: short stacking energy: -201.186 Base-Backbone interact. energy: -1.889 local terms energy: -195.680404 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -53.310 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -617.263460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.263460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.263460 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -186.047 Base-Backbone interact. energy: -0.629 local terms energy: -191.725598 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -505.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470389 (E_RNA) where: Base-Base interactions energy: -311.843 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.918 local terms energy: -192.709750 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -38.950 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -238.705748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.705748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.705748 (E_RNA) where: Base-Base interactions energy: -107.020 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.686 local terms energy: -131.000083 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: 5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -191.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.819867 (E_RNA) where: Base-Base interactions energy: -71.384 where: short stacking energy: -55.481 Base-Backbone interact. energy: 2.534 local terms energy: -122.970192 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: 6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -834.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.967191 (E_RNA) where: Base-Base interactions energy: -591.726 where: short stacking energy: -232.673 Base-Backbone interact. energy: -1.075 local terms energy: -242.166361 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -844.863120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.863120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.863120 (E_RNA) where: Base-Base interactions energy: -589.627 where: short stacking energy: -249.295 Base-Backbone interact. energy: 1.978 local terms energy: -257.213962 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -70.462 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -800.712856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.712856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.712856 (E_RNA) where: Base-Base interactions energy: -550.633 where: short stacking energy: -244.138 Base-Backbone interact. energy: -1.067 local terms energy: -249.012963 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -31.830 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -723.378178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.378178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.378178 (E_RNA) where: Base-Base interactions energy: -506.422 where: short stacking energy: -211.955 Base-Backbone interact. energy: 1.594 local terms energy: -218.550848 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -722.141707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.141707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.141707 (E_RNA) where: Base-Base interactions energy: -502.908 where: short stacking energy: -212.141 Base-Backbone interact. energy: -0.957 local terms energy: -218.276711 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -55.856 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: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -644.128314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.128314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.128314 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.353 local terms energy: -207.262583 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -53.182 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -638.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.138772 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -181.754 Base-Backbone interact. energy: 0.462 local terms energy: -199.903915 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -57.302 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: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -490.884617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.884617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884617 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -151.576 Base-Backbone interact. energy: 0.641 local terms energy: -188.859771 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -279.273224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.273224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.273224 (E_RNA) where: Base-Base interactions energy: -139.942 where: short stacking energy: -104.242 Base-Backbone interact. energy: -0.458 local terms energy: -138.872501 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -219.690358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.690358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.690358 (E_RNA) where: Base-Base interactions energy: -91.382 where: short stacking energy: -77.069 Base-Backbone interact. energy: -1.482 local terms energy: -126.825755 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: 9.376 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -854.347670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.347670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.347670 (E_RNA) where: Base-Base interactions energy: -597.987 where: short stacking energy: -246.948 Base-Backbone interact. energy: -0.461 local terms energy: -255.900057 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -74.621 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -830.333230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.333230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.333230 (E_RNA) where: Base-Base interactions energy: -588.570 where: short stacking energy: -236.206 Base-Backbone interact. energy: -0.448 local terms energy: -241.315430 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -31.716 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -761.061031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.061031 (E_RNA) where: Base-Base interactions energy: -526.001 where: short stacking energy: -247.401 Base-Backbone interact. energy: -0.110 local terms energy: -234.950605 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -71.770 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -739.940244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.940244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.940244 (E_RNA) where: Base-Base interactions energy: -527.330 where: short stacking energy: -219.990 Base-Backbone interact. energy: -1.820 local terms energy: -210.790792 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -743.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.230536 (E_RNA) where: Base-Base interactions energy: -518.541 where: short stacking energy: -222.641 Base-Backbone interact. energy: -0.596 local terms energy: -224.092779 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -634.062555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.062555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.062555 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -212.589 Base-Backbone interact. energy: -0.815 local terms energy: -199.051923 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -53.347 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: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -633.799715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.799715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.799715 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -179.487 Base-Backbone interact. energy: 1.129 local terms energy: -211.833751 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -52.823 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -500.385102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385102 (E_RNA) where: Base-Base interactions energy: -315.158 where: short stacking energy: -161.583 Base-Backbone interact. energy: -0.670 local terms energy: -184.557742 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -39.040 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -261.513990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.513990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.513990 (E_RNA) where: Base-Base interactions energy: -123.230 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.584 local terms energy: -137.699603 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -191.274279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.274279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274279 (E_RNA) where: Base-Base interactions energy: -77.883 where: short stacking energy: -57.625 Base-Backbone interact. energy: -2.179 local terms energy: -111.211841 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: 13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -856.127436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.127436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.127436 (E_RNA) where: Base-Base interactions energy: -602.207 where: short stacking energy: -246.555 Base-Backbone interact. energy: -0.764 local terms energy: -253.156971 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -67.591 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -823.239590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.239590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.239590 (E_RNA) where: Base-Base interactions energy: -587.347 where: short stacking energy: -236.542 Base-Backbone interact. energy: 0.570 local terms energy: -236.462776 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -777.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250815 (E_RNA) where: Base-Base interactions energy: -536.688 where: short stacking energy: -226.719 Base-Backbone interact. energy: -0.010 local terms energy: -240.553308 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -74.216 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: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -753.538843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.538843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.538843 (E_RNA) where: Base-Base interactions energy: -515.335 where: short stacking energy: -217.910 Base-Backbone interact. energy: -0.364 local terms energy: -237.840387 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -725.581019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.581019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.581019 (E_RNA) where: Base-Base interactions energy: -499.232 where: short stacking energy: -219.619 Base-Backbone interact. energy: 0.655 local terms energy: -227.003385 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -59.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -618.440220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440220 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -197.537 Base-Backbone interact. energy: -0.150 local terms energy: -214.288203 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -635.802298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.802298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802298 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.610 local terms energy: -193.192365 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -476.960627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960627 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -131.115 Base-Backbone interact. energy: -1.808 local terms energy: -185.567262 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -29.152 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -274.119948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.119948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.119948 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.475 local terms energy: -133.054594 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -7.743 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: 333 Temperature: 1.350000 Total energy: -248.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.770545 (E_RNA) where: Base-Base interactions energy: -106.274 where: short stacking energy: -75.424 Base-Backbone interact. energy: 4.290 local terms energy: -146.786492 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -860.043924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.043924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.043924 (E_RNA) where: Base-Base interactions energy: -608.241 where: short stacking energy: -248.517 Base-Backbone interact. energy: -1.074 local terms energy: -250.729487 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -78.200 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -814.136521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.136521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.136521 (E_RNA) where: Base-Base interactions energy: -569.981 where: short stacking energy: -222.870 Base-Backbone interact. energy: -0.501 local terms energy: -243.654488 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -62.233 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -786.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.846857 (E_RNA) where: Base-Base interactions energy: -549.641 where: short stacking energy: -244.771 Base-Backbone interact. energy: 0.079 local terms energy: -237.285057 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -37.393 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -754.596427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.596427 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.598 local terms energy: -230.331962 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -62.318 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -683.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.683801 (E_RNA) where: Base-Base interactions energy: -474.195 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.487 local terms energy: -209.001830 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.161 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: 334 Temperature: 1.150000 Total energy: -641.236154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.236154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.236154 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.530 local terms energy: -215.467983 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -58.110 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -636.647389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.647389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.647389 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.668 local terms energy: -188.585391 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -52.196 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -480.222564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.222564 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.403 local terms energy: -186.239807 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -34.717 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -227.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115554 (E_RNA) where: Base-Base interactions energy: -84.475 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.745 local terms energy: -141.895562 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -28.755 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -193.148228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.148228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.148228 (E_RNA) where: Base-Base interactions energy: -79.332 where: short stacking energy: -69.626 Base-Backbone interact. energy: -1.227 local terms energy: -112.589712 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: 9.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -881.209493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.209493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.209493 (E_RNA) where: Base-Base interactions energy: -610.673 where: short stacking energy: -258.224 Base-Backbone interact. energy: 0.092 local terms energy: -270.628568 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -76.208 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -822.421249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.421249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.421249 (E_RNA) where: Base-Base interactions energy: -578.205 where: short stacking energy: -224.164 Base-Backbone interact. energy: -1.700 local terms energy: -242.516114 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -70.321 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -769.647297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.647297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.647297 (E_RNA) where: Base-Base interactions energy: -534.064 where: short stacking energy: -239.789 Base-Backbone interact. energy: -0.546 local terms energy: -235.036789 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -67.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -752.996554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.996554 (E_RNA) where: Base-Base interactions energy: -518.671 where: short stacking energy: -233.710 Base-Backbone interact. energy: 0.943 local terms energy: -235.269300 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -64.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -695.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.226481 (E_RNA) where: Base-Base interactions energy: -472.992 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.466 local terms energy: -221.768923 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -679.298086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.298086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.298086 (E_RNA) where: Base-Base interactions energy: -457.807 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.704 local terms energy: -220.786943 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -55.012 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -619.785938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.785938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.785938 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -190.662 Base-Backbone interact. energy: -0.969 local terms energy: -215.609054 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -55.495 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: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -496.645378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.645378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645378 (E_RNA) where: Base-Base interactions energy: -319.556 where: short stacking energy: -158.189 Base-Backbone interact. energy: 3.224 local terms energy: -180.313070 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -26.653 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -270.555651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.555651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.555651 (E_RNA) where: Base-Base interactions energy: -122.522 where: short stacking energy: -73.303 Base-Backbone interact. energy: -0.361 local terms energy: -147.671964 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -196.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.573812 (E_RNA) where: Base-Base interactions energy: -66.728 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.534 local terms energy: -129.311442 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: 8.707 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -863.675044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.675044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.675044 (E_RNA) where: Base-Base interactions energy: -622.354 where: short stacking energy: -254.664 Base-Backbone interact. energy: -0.032 local terms energy: -241.288889 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -72.851 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -815.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.353233 (E_RNA) where: Base-Base interactions energy: -572.667 where: short stacking energy: -226.186 Base-Backbone interact. energy: -2.156 local terms energy: -240.530618 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -782.930444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.930444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.930444 (E_RNA) where: Base-Base interactions energy: -539.414 where: short stacking energy: -232.575 Base-Backbone interact. energy: -0.479 local terms energy: -243.037516 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -68.568 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -752.023419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.023419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.023419 (E_RNA) where: Base-Base interactions energy: -515.330 where: short stacking energy: -222.369 Base-Backbone interact. energy: -0.860 local terms energy: -235.833255 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -704.043058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.043058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.043058 (E_RNA) where: Base-Base interactions energy: -476.592 where: short stacking energy: -201.970 Base-Backbone interact. energy: -0.505 local terms energy: -226.946707 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -57.807 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: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -653.049157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.049157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.049157 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -178.593 Base-Backbone interact. energy: -1.194 local terms energy: -214.485666 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -619.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.618258 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -197.621 Base-Backbone interact. energy: 2.055 local terms energy: -204.972354 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -26.993 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -473.578099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578099 (E_RNA) where: Base-Base interactions energy: -289.573 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.189 local terms energy: -183.816603 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -21.095 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -313.062737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.062737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062737 (E_RNA) where: Base-Base interactions energy: -168.741 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.093 local terms energy: -144.228587 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -207.141779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141779 (E_RNA) where: Base-Base interactions energy: -74.213 where: short stacking energy: -62.257 Base-Backbone interact. energy: 2.138 local terms energy: -135.066205 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -871.084893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.084893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.084893 (E_RNA) where: Base-Base interactions energy: -612.974 where: short stacking energy: -254.326 Base-Backbone interact. energy: -3.240 local terms energy: -254.871050 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -75.204 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: 337 Temperature: 0.950000 Total energy: -823.622100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.622100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.622100 (E_RNA) where: Base-Base interactions energy: -568.914 where: short stacking energy: -232.163 Base-Backbone interact. energy: -0.539 local terms energy: -254.168933 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -38.107 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -759.919152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.919152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.919152 (E_RNA) where: Base-Base interactions energy: -531.687 where: short stacking energy: -235.987 Base-Backbone interact. energy: 1.964 local terms energy: -230.196488 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -63.249 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: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -759.129181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.129181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.129181 (E_RNA) where: Base-Base interactions energy: -535.657 where: short stacking energy: -231.143 Base-Backbone interact. energy: 0.061 local terms energy: -223.533212 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -68.207 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: 337 Temperature: 1.100000 Total energy: -674.102422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.102422 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -191.282 Base-Backbone interact. energy: -1.736 local terms energy: -222.779726 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -676.599488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.599488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.599488 (E_RNA) where: Base-Base interactions energy: -465.528 where: short stacking energy: -187.691 Base-Backbone interact. energy: -1.283 local terms energy: -209.788981 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -620.554302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.554302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.554302 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -180.988 Base-Backbone interact. energy: 1.242 local terms energy: -198.951372 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -48.424 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: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -478.615682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615682 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -135.454 Base-Backbone interact. energy: -0.816 local terms energy: -186.941747 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -32.365 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -345.142010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.142010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.142010 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.917 local terms energy: -154.829785 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -3.868 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: 337 Temperature: 1.350000 Total energy: -219.463838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.463838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.463838 (E_RNA) where: Base-Base interactions energy: -104.904 where: short stacking energy: -79.400 Base-Backbone interact. energy: 1.493 local terms energy: -116.052199 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: 2.649 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -876.584702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.584702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.584702 (E_RNA) where: Base-Base interactions energy: -616.821 where: short stacking energy: -259.155 Base-Backbone interact. energy: 1.323 local terms energy: -261.086040 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -79.186 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: 338 Temperature: 0.950000 Total energy: -831.427690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.427690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.427690 (E_RNA) where: Base-Base interactions energy: -586.537 where: short stacking energy: -239.086 Base-Backbone interact. energy: -1.313 local terms energy: -243.578158 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -34.840 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -762.333963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.333963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.333963 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -240.171 Base-Backbone interact. energy: -0.239 local terms energy: -237.838240 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -70.196 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -759.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.538133 (E_RNA) where: Base-Base interactions energy: -536.277 where: short stacking energy: -228.483 Base-Backbone interact. energy: -0.128 local terms energy: -223.132962 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -61.537 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -693.102330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.102330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.102330 (E_RNA) where: Base-Base interactions energy: -464.912 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.495 local terms energy: -227.695046 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -54.783 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -680.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.465622 (E_RNA) where: Base-Base interactions energy: -471.150 where: short stacking energy: -197.845 Base-Backbone interact. energy: -0.052 local terms energy: -209.263985 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -55.872 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -624.266449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.266449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.266449 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -192.268 Base-Backbone interact. energy: -0.749 local terms energy: -210.663187 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -52.784 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -514.846872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.846872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.846872 (E_RNA) where: Base-Base interactions energy: -341.779 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.776 local terms energy: -172.292466 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -35.675 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -346.740376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.740376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.740376 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -100.531 Base-Backbone interact. energy: -1.132 local terms energy: -151.331362 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -218.808052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.808052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.808052 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.716 local terms energy: -134.763864 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: 4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -898.025840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.025840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.025840 (E_RNA) where: Base-Base interactions energy: -632.634 where: short stacking energy: -268.632 Base-Backbone interact. energy: -1.319 local terms energy: -264.072780 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -75.312 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -823.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.373054 (E_RNA) where: Base-Base interactions energy: -586.313 where: short stacking energy: -244.871 Base-Backbone interact. energy: -1.431 local terms energy: -235.629831 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -64.482 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -759.805629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.805629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.805629 (E_RNA) where: Base-Base interactions energy: -516.810 where: short stacking energy: -228.565 Base-Backbone interact. energy: 0.149 local terms energy: -243.145209 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -67.306 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -752.366713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.366713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.366713 (E_RNA) where: Base-Base interactions energy: -511.197 where: short stacking energy: -209.725 Base-Backbone interact. energy: -0.283 local terms energy: -240.886827 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -63.824 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -681.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.433855 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -194.848 Base-Backbone interact. energy: -0.524 local terms energy: -221.589134 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -659.558303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.558303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.558303 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.309 local terms energy: -210.511251 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -598.033258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033258 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -180.961 Base-Backbone interact. energy: 3.817 local terms energy: -202.015115 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -532.030109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030109 (E_RNA) where: Base-Base interactions energy: -343.229 where: short stacking energy: -168.522 Base-Backbone interact. energy: 0.326 local terms energy: -189.126348 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -341.079368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.079368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.079368 (E_RNA) where: Base-Base interactions energy: -180.640 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.540 local terms energy: -159.899294 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -209.004693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.004693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.004693 (E_RNA) where: Base-Base interactions energy: -75.215 where: short stacking energy: -64.108 Base-Backbone interact. energy: -0.456 local terms energy: -133.333416 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: 0.956 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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -887.987124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.987124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.987124 (E_RNA) where: Base-Base interactions energy: -625.794 where: short stacking energy: -262.205 Base-Backbone interact. energy: 1.047 local terms energy: -263.239992 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -78.132 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: 340 Temperature: 0.950000 Total energy: -818.399315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.399315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.399315 (E_RNA) where: Base-Base interactions energy: -579.405 where: short stacking energy: -232.618 Base-Backbone interact. energy: -1.351 local terms energy: -237.643764 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -63.114 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: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -786.718740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.718740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.718740 (E_RNA) where: Base-Base interactions energy: -544.328 where: short stacking energy: -223.625 Base-Backbone interact. energy: -0.168 local terms energy: -242.222791 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -753.878331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.878331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.878331 (E_RNA) where: Base-Base interactions energy: -513.141 where: short stacking energy: -222.413 Base-Backbone interact. energy: -0.706 local terms energy: -240.031960 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -697.403137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.403137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.403137 (E_RNA) where: Base-Base interactions energy: -475.650 where: short stacking energy: -193.734 Base-Backbone interact. energy: -3.782 local terms energy: -217.971803 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -656.917944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.917944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.917944 (E_RNA) where: Base-Base interactions energy: -454.022 where: short stacking energy: -196.244 Base-Backbone interact. energy: -1.091 local terms energy: -201.805611 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -613.128497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.128497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.128497 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -172.925 Base-Backbone interact. energy: -1.173 local terms energy: -213.578648 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.752 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -446.093905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.093905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.093905 (E_RNA) where: Base-Base interactions energy: -283.661 where: short stacking energy: -129.658 Base-Backbone interact. energy: -0.646 local terms energy: -161.786922 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -26.798 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -341.170585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.170585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.170585 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -84.819 Base-Backbone interact. energy: 1.923 local terms energy: -143.722354 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -22.401 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -220.994711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.994711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.994711 (E_RNA) where: Base-Base interactions energy: -102.823 where: short stacking energy: -60.972 Base-Backbone interact. energy: 1.150 local terms energy: -119.321972 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: 8.918 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -876.888310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.888310 (E_RNA) where: Base-Base interactions energy: -631.006 where: short stacking energy: -268.713 Base-Backbone interact. energy: -0.583 local terms energy: -245.299103 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -76.441 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -799.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.441315 (E_RNA) where: Base-Base interactions energy: -564.661 where: short stacking energy: -230.676 Base-Backbone interact. energy: -1.977 local terms energy: -232.802949 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -64.824 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -809.213722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.213722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.213722 (E_RNA) where: Base-Base interactions energy: -569.141 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.541 local terms energy: -239.532088 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -65.161 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -720.898640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.898640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898640 (E_RNA) where: Base-Base interactions energy: -483.868 where: short stacking energy: -221.190 Base-Backbone interact. energy: -0.755 local terms energy: -236.275365 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -727.899244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.899244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.899244 (E_RNA) where: Base-Base interactions energy: -483.988 where: short stacking energy: -211.561 Base-Backbone interact. energy: -0.115 local terms energy: -243.796298 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -673.027470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.027470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.027470 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -208.642 Base-Backbone interact. energy: 0.847 local terms energy: -194.424499 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -604.978277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.978277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978277 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.547 local terms energy: -208.104722 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -51.249 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -476.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853331 (E_RNA) where: Base-Base interactions energy: -309.373 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.407 local terms energy: -167.072995 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -336.424801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.424801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.424801 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -114.273 Base-Backbone interact. energy: 0.195 local terms energy: -145.111598 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -8.844 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: 341 Temperature: 1.350000 Total energy: -214.317718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.317718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.317718 (E_RNA) where: Base-Base interactions energy: -81.591 where: short stacking energy: -78.163 Base-Backbone interact. energy: 0.324 local terms energy: -133.051296 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -875.253131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.253131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.253131 (E_RNA) where: Base-Base interactions energy: -613.465 where: short stacking energy: -258.751 Base-Backbone interact. energy: -0.650 local terms energy: -261.137471 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -792.925230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.925230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.925230 (E_RNA) where: Base-Base interactions energy: -538.450 where: short stacking energy: -228.311 Base-Backbone interact. energy: -1.699 local terms energy: -252.775678 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -71.808 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: 342 Temperature: 1.000000 Total energy: -803.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.709523 (E_RNA) where: Base-Base interactions energy: -569.214 where: short stacking energy: -236.690 Base-Backbone interact. energy: 0.358 local terms energy: -234.853563 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -726.453924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.453924 (E_RNA) where: Base-Base interactions energy: -493.566 where: short stacking energy: -211.926 Base-Backbone interact. energy: -0.868 local terms energy: -232.019748 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -58.819 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -738.637581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.637581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.637581 (E_RNA) where: Base-Base interactions energy: -510.432 where: short stacking energy: -227.628 Base-Backbone interact. energy: -0.980 local terms energy: -227.225141 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -65.349 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -662.415086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.415086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.415086 (E_RNA) where: Base-Base interactions energy: -457.379 where: short stacking energy: -192.510 Base-Backbone interact. energy: -0.352 local terms energy: -204.683927 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -609.713504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.713504 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -184.742 Base-Backbone interact. energy: 2.932 local terms energy: -211.906568 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -496.854534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854534 (E_RNA) where: Base-Base interactions energy: -298.050 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.610 local terms energy: -198.194564 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -33.664 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: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -327.823629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823629 (E_RNA) where: Base-Base interactions energy: -187.020 where: short stacking energy: -97.617 Base-Backbone interact. energy: -0.524 local terms energy: -140.279520 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -15.257 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: 342 Temperature: 1.350000 Total energy: -203.193104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.193104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.193104 (E_RNA) where: Base-Base interactions energy: -81.727 where: short stacking energy: -70.619 Base-Backbone interact. energy: -0.254 local terms energy: -121.212708 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -860.035872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.035872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.035872 (E_RNA) where: Base-Base interactions energy: -593.529 where: short stacking energy: -245.387 Base-Backbone interact. energy: -2.082 local terms energy: -264.425359 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -828.060954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.060954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.060954 (E_RNA) where: Base-Base interactions energy: -590.495 where: short stacking energy: -241.950 Base-Backbone interact. energy: 0.800 local terms energy: -238.365683 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -65.416 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -792.494610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.494610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.494610 (E_RNA) where: Base-Base interactions energy: -549.763 where: short stacking energy: -235.141 Base-Backbone interact. energy: -0.398 local terms energy: -242.334346 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -74.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -749.141337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.141337 (E_RNA) where: Base-Base interactions energy: -516.658 where: short stacking energy: -225.837 Base-Backbone interact. energy: -0.585 local terms energy: -231.898224 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -33.300 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -683.161506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.161506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.161506 (E_RNA) where: Base-Base interactions energy: -474.707 where: short stacking energy: -206.900 Base-Backbone interact. energy: -1.304 local terms energy: -207.150238 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -698.939373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.939373 (E_RNA) where: Base-Base interactions energy: -480.622 where: short stacking energy: -202.121 Base-Backbone interact. energy: 1.477 local terms energy: -219.794113 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -607.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731386 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -187.838 Base-Backbone interact. energy: 3.588 local terms energy: -196.910263 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -46.850 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: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -498.233228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233228 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.071 local terms energy: -178.601036 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -34.204 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: 343 Temperature: 1.300000 Total energy: -316.247237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.247237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247237 (E_RNA) where: Base-Base interactions energy: -169.103 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.913 local terms energy: -146.230889 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -199.676413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.676413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.676413 (E_RNA) where: Base-Base interactions energy: -72.686 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.869 local terms energy: -126.121484 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: 6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -870.228128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.228128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.228128 (E_RNA) where: Base-Base interactions energy: -615.101 where: short stacking energy: -255.577 Base-Backbone interact. energy: 1.684 local terms energy: -256.810970 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -77.148 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -818.266667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.266667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.266667 (E_RNA) where: Base-Base interactions energy: -563.899 where: short stacking energy: -239.713 Base-Backbone interact. energy: -3.355 local terms energy: -251.013540 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -64.637 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: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -771.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.534090 (E_RNA) where: Base-Base interactions energy: -539.599 where: short stacking energy: -223.624 Base-Backbone interact. energy: -0.992 local terms energy: -230.943075 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -34.491 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -743.153242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.153242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.153242 (E_RNA) where: Base-Base interactions energy: -498.141 where: short stacking energy: -217.040 Base-Backbone interact. energy: -1.245 local terms energy: -243.766547 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -62.766 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -698.473124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.473124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.473124 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -207.507 Base-Backbone interact. energy: -0.633 local terms energy: -217.414145 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -55.855 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -670.659002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.659002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.659002 (E_RNA) where: Base-Base interactions energy: -461.958 where: short stacking energy: -196.361 Base-Backbone interact. energy: -1.794 local terms energy: -206.906548 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -35.019 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -516.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.606229 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -160.315 Base-Backbone interact. energy: -1.673 local terms energy: -188.937655 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -571.905758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.905758 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -173.531 Base-Backbone interact. energy: 0.805 local terms energy: -203.191885 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -46.536 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: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -238.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.471619 (E_RNA) where: Base-Base interactions energy: -90.200 where: short stacking energy: -77.919 Base-Backbone interact. energy: -0.255 local terms energy: -148.016088 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -305.914211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.914211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.914211 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.324 local terms energy: -133.361526 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -876.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.425943 (E_RNA) where: Base-Base interactions energy: -617.766 where: short stacking energy: -268.531 Base-Backbone interact. energy: -1.041 local terms energy: -257.619014 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -73.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -822.489674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.489674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.489674 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -240.152 Base-Backbone interact. energy: 0.200 local terms energy: -252.908137 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -63.634 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -789.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.404364 (E_RNA) where: Base-Base interactions energy: -554.094 where: short stacking energy: -239.253 Base-Backbone interact. energy: -0.716 local terms energy: -234.594610 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -65.514 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -720.014501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.014501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.014501 (E_RNA) where: Base-Base interactions energy: -510.104 where: short stacking energy: -219.321 Base-Backbone interact. energy: 0.259 local terms energy: -210.169404 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -27.703 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: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -715.860052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.860052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.860052 (E_RNA) where: Base-Base interactions energy: -497.761 where: short stacking energy: -211.878 Base-Backbone interact. energy: 0.809 local terms energy: -218.908424 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -56.445 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -677.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.489422 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -189.188 Base-Backbone interact. energy: 3.727 local terms energy: -230.474348 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -61.126 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -544.023333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023333 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -184.732 Base-Backbone interact. energy: 4.064 local terms energy: -190.020543 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -39.811 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -598.361669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361669 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -178.204 Base-Backbone interact. energy: 0.779 local terms energy: -189.043615 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.925 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -224.744053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.744053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744053 (E_RNA) where: Base-Base interactions energy: -70.080 where: short stacking energy: -63.593 Base-Backbone interact. energy: 0.019 local terms energy: -154.682850 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: 1.550 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -280.970836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.970836 (E_RNA) where: Base-Base interactions energy: -148.593 where: short stacking energy: -79.810 Base-Backbone interact. energy: 1.362 local terms energy: -133.740002 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: 0.945 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -861.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.414813 (E_RNA) where: Base-Base interactions energy: -607.043 where: short stacking energy: -260.882 Base-Backbone interact. energy: -1.894 local terms energy: -252.478277 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -72.081 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -832.702262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.702262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.702262 (E_RNA) where: Base-Base interactions energy: -583.204 where: short stacking energy: -243.989 Base-Backbone interact. energy: -0.625 local terms energy: -248.873181 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -32.033 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: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -782.407043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.407043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.407043 (E_RNA) where: Base-Base interactions energy: -551.155 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.598 local terms energy: -230.653830 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -727.108159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.108159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.108159 (E_RNA) where: Base-Base interactions energy: -485.930 where: short stacking energy: -216.302 Base-Backbone interact. energy: -0.325 local terms energy: -240.853339 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -52.965 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -64.367 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: 346 Temperature: 1.100000 Total energy: -719.435274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.435274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.435274 (E_RNA) where: Base-Base interactions energy: -481.498 where: short stacking energy: -203.554 Base-Backbone interact. energy: -1.107 local terms energy: -236.830266 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -64.092 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -666.301116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.301116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.301116 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -197.890 Base-Backbone interact. energy: -1.438 local terms energy: -211.897420 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -29.548 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: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -596.348469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348469 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -183.980 Base-Backbone interact. energy: -0.462 local terms energy: -207.455704 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -51.172 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -491.495983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.495983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.495983 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -154.059 Base-Backbone interact. energy: 0.926 local terms energy: -166.328220 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -342.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.741007 (E_RNA) where: Base-Base interactions energy: -187.642 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.584 local terms energy: -154.515442 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -18.803 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: 346 Temperature: 1.350000 Total energy: -214.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476121 (E_RNA) where: Base-Base interactions energy: -69.573 where: short stacking energy: -66.251 Base-Backbone interact. energy: 1.444 local terms energy: -146.347619 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -871.708257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.708257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.708257 (E_RNA) where: Base-Base interactions energy: -623.284 where: short stacking energy: -267.719 Base-Backbone interact. energy: 1.583 local terms energy: -250.006820 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -821.477864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.477864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.477864 (E_RNA) where: Base-Base interactions energy: -564.290 where: short stacking energy: -244.392 Base-Backbone interact. energy: -0.471 local terms energy: -256.717307 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -70.896 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -794.174610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.174610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.174610 (E_RNA) where: Base-Base interactions energy: -553.694 where: short stacking energy: -229.166 Base-Backbone interact. energy: -1.781 local terms energy: -238.699716 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -66.979 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -739.596885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.596885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.596885 (E_RNA) where: Base-Base interactions energy: -506.968 where: short stacking energy: -222.483 Base-Backbone interact. energy: 1.790 local terms energy: -234.418815 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -32.625 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -690.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.012484 (E_RNA) where: Base-Base interactions energy: -484.477 where: short stacking energy: -215.612 Base-Backbone interact. energy: 2.885 local terms energy: -208.420758 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -656.392102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.392102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.392102 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -187.944 Base-Backbone interact. energy: -0.322 local terms energy: -210.006552 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.370 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -602.576540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576540 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -185.334 Base-Backbone interact. energy: 0.586 local terms energy: -218.711724 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -496.801573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.801573 (E_RNA) where: Base-Base interactions energy: -323.850 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.897 local terms energy: -172.054851 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -330.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637525 (E_RNA) where: Base-Base interactions energy: -198.992 where: short stacking energy: -100.225 Base-Backbone interact. energy: 0.562 local terms energy: -132.207365 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -9.559 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -205.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569243 (E_RNA) where: Base-Base interactions energy: -90.437 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.931 local terms energy: -114.201843 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: 3.139 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: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -875.656708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.656708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.656708 (E_RNA) where: Base-Base interactions energy: -622.389 where: short stacking energy: -256.586 Base-Backbone interact. energy: -0.552 local terms energy: -252.715054 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -70.258 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -825.810827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.810827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.810827 (E_RNA) where: Base-Base interactions energy: -587.475 where: short stacking energy: -243.969 Base-Backbone interact. energy: -0.687 local terms energy: -237.649194 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -65.648 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -783.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.522117 (E_RNA) where: Base-Base interactions energy: -555.132 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.248 local terms energy: -228.141932 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -64.425 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: 348 Temperature: 1.050000 Total energy: -745.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.886509 (E_RNA) where: Base-Base interactions energy: -516.303 where: short stacking energy: -230.709 Base-Backbone interact. energy: -0.166 local terms energy: -229.417758 where: bonds (distance) C4'-P energy: -48.631 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -67.671 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -702.731873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.731873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.731873 (E_RNA) where: Base-Base interactions energy: -474.794 where: short stacking energy: -203.724 Base-Backbone interact. energy: 0.813 local terms energy: -228.751140 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -668.973269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.973269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.973269 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -193.638 Base-Backbone interact. energy: -0.692 local terms energy: -219.261620 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -64.523 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: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -520.213757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.213757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.213757 (E_RNA) where: Base-Base interactions energy: -335.467 where: short stacking energy: -162.870 Base-Backbone interact. energy: 1.105 local terms energy: -185.851273 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -580.666553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.666553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666553 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -184.502 Base-Backbone interact. energy: -0.325 local terms energy: -186.671639 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -338.042524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.042524 (E_RNA) where: Base-Base interactions energy: -192.694 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.829 local terms energy: -144.519313 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -11.622 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -220.168723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.168723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.168723 (E_RNA) where: Base-Base interactions energy: -88.388 where: short stacking energy: -70.339 Base-Backbone interact. energy: -1.384 local terms energy: -130.397091 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -867.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.681418 (E_RNA) where: Base-Base interactions energy: -613.333 where: short stacking energy: -247.735 Base-Backbone interact. energy: -0.017 local terms energy: -254.331167 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -43.039 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -834.153393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.153393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.153393 (E_RNA) where: Base-Base interactions energy: -568.835 where: short stacking energy: -239.631 Base-Backbone interact. energy: -1.220 local terms energy: -264.097897 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -71.248 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -785.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.642934 (E_RNA) where: Base-Base interactions energy: -540.863 where: short stacking energy: -210.638 Base-Backbone interact. energy: -0.752 local terms energy: -244.028281 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -69.737 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -704.895741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.895741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.895741 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -212.110 Base-Backbone interact. energy: -0.258 local terms energy: -216.267178 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -744.458116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.458116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.458116 (E_RNA) where: Base-Base interactions energy: -514.456 where: short stacking energy: -228.656 Base-Backbone interact. energy: -0.116 local terms energy: -229.886100 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -655.762525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.762525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.762525 (E_RNA) where: Base-Base interactions energy: -450.063 where: short stacking energy: -197.614 Base-Backbone interact. energy: -0.811 local terms energy: -204.888650 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.768 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -499.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.687002 (E_RNA) where: Base-Base interactions energy: -313.017 where: short stacking energy: -141.222 Base-Backbone interact. energy: 1.138 local terms energy: -187.807913 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -569.474770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474770 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -155.119 Base-Backbone interact. energy: -2.960 local terms energy: -188.266219 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -338.058755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.058755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.058755 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -98.661 Base-Backbone interact. energy: -0.588 local terms energy: -141.643775 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -8.193 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -216.528900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.528900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.528900 (E_RNA) where: Base-Base interactions energy: -75.263 where: short stacking energy: -65.719 Base-Backbone interact. energy: -1.414 local terms energy: -139.851801 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.358 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -881.183779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.183779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.183779 (E_RNA) where: Base-Base interactions energy: -630.505 where: short stacking energy: -261.658 Base-Backbone interact. energy: 1.695 local terms energy: -252.374237 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -76.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -833.826530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.826530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.826530 (E_RNA) where: Base-Base interactions energy: -573.723 where: short stacking energy: -238.463 Base-Backbone interact. energy: -2.205 local terms energy: -257.898821 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -787.325832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.325832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.325832 (E_RNA) where: Base-Base interactions energy: -560.050 where: short stacking energy: -224.325 Base-Backbone interact. energy: -1.193 local terms energy: -226.082162 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -62.745 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -713.929369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.929369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.929369 (E_RNA) where: Base-Base interactions energy: -485.787 where: short stacking energy: -198.375 Base-Backbone interact. energy: -0.278 local terms energy: -227.863598 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -54.935 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -745.583990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.583990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.583990 (E_RNA) where: Base-Base interactions energy: -505.455 where: short stacking energy: -222.047 Base-Backbone interact. energy: 0.060 local terms energy: -240.188881 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -40.853 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -679.359034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.359034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.359034 (E_RNA) where: Base-Base interactions energy: -477.154 where: short stacking energy: -213.592 Base-Backbone interact. energy: 1.387 local terms energy: -203.592902 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -55.884 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -585.135899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135899 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -187.485 Base-Backbone interact. energy: 0.061 local terms energy: -197.768218 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.662 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -486.497742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.497742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.497742 (E_RNA) where: Base-Base interactions energy: -325.730 where: short stacking energy: -139.834 Base-Backbone interact. energy: -1.375 local terms energy: -159.392362 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -384.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.631845 (E_RNA) where: Base-Base interactions energy: -219.317 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.809 local terms energy: -164.505915 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -206.223798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.223798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.223798 (E_RNA) where: Base-Base interactions energy: -72.277 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.312 local terms energy: -133.635563 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: 4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -861.992870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.992870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.992870 (E_RNA) where: Base-Base interactions energy: -614.244 where: short stacking energy: -250.013 Base-Backbone interact. energy: -1.068 local terms energy: -246.680926 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -68.019 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: 351 Temperature: 0.950000 Total energy: -844.997952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.997952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.997952 (E_RNA) where: Base-Base interactions energy: -583.493 where: short stacking energy: -250.968 Base-Backbone interact. energy: -1.615 local terms energy: -259.889678 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -72.719 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -804.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.467553 (E_RNA) where: Base-Base interactions energy: -558.705 where: short stacking energy: -231.761 Base-Backbone interact. energy: -2.807 local terms energy: -242.955782 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -72.198 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: 351 Temperature: 1.050000 Total energy: -724.401927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.401927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.401927 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -208.918 Base-Backbone interact. energy: -0.574 local terms energy: -215.689447 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -668.658281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.658281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.658281 (E_RNA) where: Base-Base interactions energy: -474.039 where: short stacking energy: -194.233 Base-Backbone interact. energy: -2.251 local terms energy: -192.368496 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -691.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.149126 (E_RNA) where: Base-Base interactions energy: -459.527 where: short stacking energy: -207.353 Base-Backbone interact. energy: -0.783 local terms energy: -230.839336 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -56.114 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.728831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728831 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -168.522 Base-Backbone interact. energy: -1.304 local terms energy: -186.087536 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.065 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: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -486.492673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.492673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492673 (E_RNA) where: Base-Base interactions energy: -306.987 where: short stacking energy: -149.330 Base-Backbone interact. energy: 2.090 local terms energy: -181.595961 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -37.567 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: 351 Temperature: 1.300000 Total energy: -442.042596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.042596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.042596 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.503 local terms energy: -175.951382 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -200.192845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.192845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.192845 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.040 local terms energy: -129.510818 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: 4.259 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: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -872.814261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.814261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.814261 (E_RNA) where: Base-Base interactions energy: -617.631 where: short stacking energy: -261.421 Base-Backbone interact. energy: 0.040 local terms energy: -255.223316 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -828.175818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.175818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.175818 (E_RNA) where: Base-Base interactions energy: -568.804 where: short stacking energy: -243.381 Base-Backbone interact. energy: -1.491 local terms energy: -257.880778 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -67.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -797.438068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.438068 (E_RNA) where: Base-Base interactions energy: -559.647 where: short stacking energy: -216.438 Base-Backbone interact. energy: -2.535 local terms energy: -235.255622 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -739.160592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.160592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.160592 (E_RNA) where: Base-Base interactions energy: -514.899 where: short stacking energy: -225.752 Base-Backbone interact. energy: -1.438 local terms energy: -222.822846 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -58.598 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: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -694.551601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.551601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.551601 (E_RNA) where: Base-Base interactions energy: -477.084 where: short stacking energy: -212.062 Base-Backbone interact. energy: -0.342 local terms energy: -217.125892 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -57.410 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -645.157216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.157216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.157216 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -185.663 Base-Backbone interact. energy: -0.540 local terms energy: -209.501956 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -49.032 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -571.865833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865833 (E_RNA) where: Base-Base interactions energy: -373.954 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.750 local terms energy: -197.161730 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -471.635875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.635875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.635875 (E_RNA) where: Base-Base interactions energy: -293.341 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.848 local terms energy: -177.446589 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -32.342 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -413.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.774294 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.270 local terms energy: -178.654844 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -217.183222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183222 (E_RNA) where: Base-Base interactions energy: -84.488 where: short stacking energy: -65.631 Base-Backbone interact. energy: -0.360 local terms energy: -132.335711 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -5.042 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: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -877.248279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.248279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.248279 (E_RNA) where: Base-Base interactions energy: -621.999 where: short stacking energy: -259.428 Base-Backbone interact. energy: -1.035 local terms energy: -254.214967 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -72.837 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -836.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.368471 (E_RNA) where: Base-Base interactions energy: -589.456 where: short stacking energy: -239.183 Base-Backbone interact. energy: -0.568 local terms energy: -246.344158 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -33.280 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: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -778.977538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.977538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.977538 (E_RNA) where: Base-Base interactions energy: -545.615 where: short stacking energy: -229.778 Base-Backbone interact. energy: -1.896 local terms energy: -231.466712 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -738.775818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.775818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.775818 (E_RNA) where: Base-Base interactions energy: -521.651 where: short stacking energy: -229.787 Base-Backbone interact. energy: -0.242 local terms energy: -216.882590 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -64.531 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -698.366413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.366413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.366413 (E_RNA) where: Base-Base interactions energy: -470.655 where: short stacking energy: -213.790 Base-Backbone interact. energy: -0.181 local terms energy: -227.530561 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -672.879852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.879852 (E_RNA) where: Base-Base interactions energy: -470.774 where: short stacking energy: -199.762 Base-Backbone interact. energy: -0.388 local terms energy: -201.717916 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -609.557715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.557715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557715 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.404 local terms energy: -217.490431 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -46.458 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -424.909760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.909760 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -130.916 Base-Backbone interact. energy: -0.349 local terms energy: -168.662118 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -423.296245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.296245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.296245 (E_RNA) where: Base-Base interactions energy: -258.100 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.203 local terms energy: -164.993960 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -20.664 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: 353 Temperature: 1.350000 Total energy: -204.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.262288 (E_RNA) where: Base-Base interactions energy: -93.610 where: short stacking energy: -55.427 Base-Backbone interact. energy: 4.181 local terms energy: -114.834102 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -887.478983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.478983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.478983 (E_RNA) where: Base-Base interactions energy: -626.795 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.694 local terms energy: -259.990040 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -72.063 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: 354 Temperature: 0.950000 Total energy: -828.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.211218 (E_RNA) where: Base-Base interactions energy: -587.719 where: short stacking energy: -236.132 Base-Backbone interact. energy: -0.641 local terms energy: -239.851072 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -784.188964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.188964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.188964 (E_RNA) where: Base-Base interactions energy: -550.771 where: short stacking energy: -234.471 Base-Backbone interact. energy: 0.362 local terms energy: -233.779483 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -742.629185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.629185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.629185 (E_RNA) where: Base-Base interactions energy: -515.332 where: short stacking energy: -218.255 Base-Backbone interact. energy: -0.393 local terms energy: -226.903850 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -690.052244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.052244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.052244 (E_RNA) where: Base-Base interactions energy: -476.700 where: short stacking energy: -203.889 Base-Backbone interact. energy: -1.162 local terms energy: -212.189685 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -59.717 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -696.388524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.388524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.388524 (E_RNA) where: Base-Base interactions energy: -470.786 where: short stacking energy: -211.204 Base-Backbone interact. energy: -2.096 local terms energy: -223.506605 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -61.735 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -543.400709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.400709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.400709 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -146.736 Base-Backbone interact. energy: 0.540 local terms energy: -170.165835 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -447.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.251385 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -125.436 Base-Backbone interact. energy: 0.972 local terms energy: -173.373040 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.775 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -468.838831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.838831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838831 (E_RNA) where: Base-Base interactions energy: -298.609 where: short stacking energy: -136.331 Base-Backbone interact. energy: -1.267 local terms energy: -168.962964 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -26.734 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -219.858378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.858378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.858378 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -47.120 Base-Backbone interact. energy: 0.179 local terms energy: -124.033342 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: 7.298 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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -872.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.899262 (E_RNA) where: Base-Base interactions energy: -611.038 where: short stacking energy: -262.789 Base-Backbone interact. energy: -1.174 local terms energy: -260.687612 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -847.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.545603 (E_RNA) where: Base-Base interactions energy: -588.553 where: short stacking energy: -236.995 Base-Backbone interact. energy: -0.366 local terms energy: -258.626580 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -65.692 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -802.473921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.473921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.473921 (E_RNA) where: Base-Base interactions energy: -585.459 where: short stacking energy: -239.948 Base-Backbone interact. energy: -0.717 local terms energy: -216.297712 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -63.695 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: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -758.305032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.305032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.305032 (E_RNA) where: Base-Base interactions energy: -532.825 where: short stacking energy: -229.814 Base-Backbone interact. energy: -1.375 local terms energy: -224.104887 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -63.839 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -684.383047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.383047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.383047 (E_RNA) where: Base-Base interactions energy: -464.929 where: short stacking energy: -196.981 Base-Backbone interact. energy: -1.436 local terms energy: -218.018546 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -666.741763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.741763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.741763 (E_RNA) where: Base-Base interactions energy: -465.503 where: short stacking energy: -206.715 Base-Backbone interact. energy: -0.959 local terms energy: -200.279769 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -564.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003339 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -153.477 Base-Backbone interact. energy: -1.569 local terms energy: -191.928439 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -434.377730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.377730 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -123.893 Base-Backbone interact. energy: -1.039 local terms energy: -173.991537 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -26.816 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -464.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.395300 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -128.445 Base-Backbone interact. energy: -0.648 local terms energy: -167.897305 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -212.392066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.392066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392066 (E_RNA) where: Base-Base interactions energy: -84.328 where: short stacking energy: -70.525 Base-Backbone interact. energy: -2.472 local terms energy: -125.592682 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -22.655 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: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -864.052020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.052020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.052020 (E_RNA) where: Base-Base interactions energy: -615.550 where: short stacking energy: -261.943 Base-Backbone interact. energy: -0.957 local terms energy: -247.544638 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -75.161 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -837.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.442022 (E_RNA) where: Base-Base interactions energy: -595.862 where: short stacking energy: -242.409 Base-Backbone interact. energy: -0.385 local terms energy: -241.194267 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -65.275 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -792.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.842612 (E_RNA) where: Base-Base interactions energy: -558.119 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.712 local terms energy: -234.011972 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -70.451 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: 356 Temperature: 1.050000 Total energy: -740.928154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.928154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.928154 (E_RNA) where: Base-Base interactions energy: -505.654 where: short stacking energy: -228.528 Base-Backbone interact. energy: -1.061 local terms energy: -234.213223 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -61.405 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -709.195451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.195451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.195451 (E_RNA) where: Base-Base interactions energy: -492.419 where: short stacking energy: -222.311 Base-Backbone interact. energy: 0.174 local terms energy: -216.950454 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -662.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.510621 (E_RNA) where: Base-Base interactions energy: -462.385 where: short stacking energy: -191.023 Base-Backbone interact. energy: -0.948 local terms energy: -199.178105 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -30.546 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -586.784945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784945 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.107 local terms energy: -203.184187 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -43.473 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -435.164989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164989 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -130.045 Base-Backbone interact. energy: 0.181 local terms energy: -164.265356 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -483.270768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.270768 (E_RNA) where: Base-Base interactions energy: -309.901 where: short stacking energy: -148.604 Base-Backbone interact. energy: -1.221 local terms energy: -172.148386 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -32.090 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: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -212.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.017219 (E_RNA) where: Base-Base interactions energy: -98.832 where: short stacking energy: -61.835 Base-Backbone interact. energy: -1.610 local terms energy: -111.574343 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -10.177 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -862.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.250661 (E_RNA) where: Base-Base interactions energy: -597.596 where: short stacking energy: -248.721 Base-Backbone interact. energy: 0.421 local terms energy: -265.075707 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -70.938 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -829.067764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.067764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.067764 (E_RNA) where: Base-Base interactions energy: -585.447 where: short stacking energy: -239.151 Base-Backbone interact. energy: -0.209 local terms energy: -243.411560 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -785.641107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.641107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.641107 (E_RNA) where: Base-Base interactions energy: -548.576 where: short stacking energy: -221.289 Base-Backbone interact. energy: -1.012 local terms energy: -236.053556 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -64.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -718.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774510 (E_RNA) where: Base-Base interactions energy: -489.905 where: short stacking energy: -216.422 Base-Backbone interact. energy: 0.332 local terms energy: -229.201603 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -722.084485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.084485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.084485 (E_RNA) where: Base-Base interactions energy: -499.118 where: short stacking energy: -208.785 Base-Backbone interact. energy: -0.681 local terms energy: -222.285592 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -57.129 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -670.476395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.476395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.476395 (E_RNA) where: Base-Base interactions energy: -455.643 where: short stacking energy: -199.611 Base-Backbone interact. energy: 1.404 local terms energy: -216.237130 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -59.965 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -609.460722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.460722 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -183.065 Base-Backbone interact. energy: -0.570 local terms energy: -195.225903 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -48.649 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -490.854560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.854560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.854560 (E_RNA) where: Base-Base interactions energy: -304.852 where: short stacking energy: -130.911 Base-Backbone interact. energy: -1.861 local terms energy: -184.141579 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -396.252475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.252475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.252475 (E_RNA) where: Base-Base interactions energy: -243.483 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.354 local terms energy: -152.415340 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -272.816207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.816207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.816207 (E_RNA) where: Base-Base interactions energy: -131.555 where: short stacking energy: -90.233 Base-Backbone interact. energy: -0.646 local terms energy: -140.615058 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -16.497 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -854.652444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.652444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.652444 (E_RNA) where: Base-Base interactions energy: -595.410 where: short stacking energy: -250.202 Base-Backbone interact. energy: 0.237 local terms energy: -259.479604 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -75.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -843.904444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.904444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.904444 (E_RNA) where: Base-Base interactions energy: -599.559 where: short stacking energy: -247.773 Base-Backbone interact. energy: -0.406 local terms energy: -243.940168 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -791.852055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.852055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.852055 (E_RNA) where: Base-Base interactions energy: -550.890 where: short stacking energy: -223.411 Base-Backbone interact. energy: -3.884 local terms energy: -237.078047 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -62.014 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -740.002221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.002221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.002221 (E_RNA) where: Base-Base interactions energy: -509.453 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.984 local terms energy: -229.565398 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -28.551 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -741.157172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.157172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.157172 (E_RNA) where: Base-Base interactions energy: -510.348 where: short stacking energy: -224.701 Base-Backbone interact. energy: -0.224 local terms energy: -230.585367 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -68.153 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -675.867448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.867448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.867448 (E_RNA) where: Base-Base interactions energy: -450.943 where: short stacking energy: -196.150 Base-Backbone interact. energy: -0.438 local terms energy: -224.486291 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -56.707 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -602.851304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851304 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.898 local terms energy: -207.448288 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -460.112818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112818 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.443 local terms energy: -182.523482 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -28.041 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -411.164781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.164781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.164781 (E_RNA) where: Base-Base interactions energy: -244.310 where: short stacking energy: -117.866 Base-Backbone interact. energy: 1.847 local terms energy: -168.701931 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -22.896 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -281.328387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.328387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.328387 (E_RNA) where: Base-Base interactions energy: -148.107 where: short stacking energy: -65.628 Base-Backbone interact. energy: 0.239 local terms energy: -133.460674 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -880.956002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.956002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.956002 (E_RNA) where: Base-Base interactions energy: -611.286 where: short stacking energy: -257.814 Base-Backbone interact. energy: -1.040 local terms energy: -268.630317 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -74.855 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: 359 Temperature: 0.950000 Total energy: -825.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.567872 (E_RNA) where: Base-Base interactions energy: -578.808 where: short stacking energy: -236.554 Base-Backbone interact. energy: 0.186 local terms energy: -246.946448 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -42.293 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -804.040729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.040729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.040729 (E_RNA) where: Base-Base interactions energy: -551.940 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.388 local terms energy: -251.712683 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -73.785 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: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -745.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.664726 (E_RNA) where: Base-Base interactions energy: -519.529 where: short stacking energy: -216.720 Base-Backbone interact. energy: -1.419 local terms energy: -224.716377 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -60.780 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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -692.749724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.749724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.749724 (E_RNA) where: Base-Base interactions energy: -473.408 where: short stacking energy: -195.967 Base-Backbone interact. energy: 0.237 local terms energy: -219.578369 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -56.625 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -672.698007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.698007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.698007 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -193.360 Base-Backbone interact. energy: -0.266 local terms energy: -222.963939 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -54.886 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: 359 Temperature: 1.200000 Total energy: -601.295547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295547 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -180.446 Base-Backbone interact. energy: 1.232 local terms energy: -215.909701 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -444.488676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.488676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.488676 (E_RNA) where: Base-Base interactions energy: -276.827 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.724 local terms energy: -166.936928 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -22.852 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -399.894380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.894380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.894380 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -126.211 Base-Backbone interact. energy: 4.529 local terms energy: -168.319158 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -268.114419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.114419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.114419 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -76.349 Base-Backbone interact. energy: 1.457 local terms energy: -133.766073 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: 1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -868.656547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.656547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.656547 (E_RNA) where: Base-Base interactions energy: -614.038 where: short stacking energy: -241.694 Base-Backbone interact. energy: -1.410 local terms energy: -253.208746 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -75.869 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -818.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.769865 (E_RNA) where: Base-Base interactions energy: -589.063 where: short stacking energy: -250.131 Base-Backbone interact. energy: 1.168 local terms energy: -230.875065 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -34.730 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -812.664726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.664726 (E_RNA) where: Base-Base interactions energy: -577.315 where: short stacking energy: -247.818 Base-Backbone interact. energy: 1.352 local terms energy: -236.702455 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -68.745 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -741.576794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.576794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.576794 (E_RNA) where: Base-Base interactions energy: -504.927 where: short stacking energy: -213.562 Base-Backbone interact. energy: -0.446 local terms energy: -236.204188 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -61.021 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -708.111358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.111358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.111358 (E_RNA) where: Base-Base interactions energy: -490.884 where: short stacking energy: -229.718 Base-Backbone interact. energy: -0.405 local terms energy: -216.821769 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -58.702 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: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -672.220248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.220248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.220248 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.572 local terms energy: -208.182428 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -57.872 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -593.152820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152820 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.338 local terms energy: -208.103862 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -479.236767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.236767 (E_RNA) where: Base-Base interactions energy: -305.647 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.277 local terms energy: -173.312349 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -26.646 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: 360 Temperature: 1.300000 Total energy: -384.882561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.882561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.882561 (E_RNA) where: Base-Base interactions energy: -215.758 where: short stacking energy: -106.431 Base-Backbone interact. energy: 2.445 local terms energy: -171.569582 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -295.123905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123905 (E_RNA) where: Base-Base interactions energy: -133.534 where: short stacking energy: -75.751 Base-Backbone interact. energy: -1.326 local terms energy: -160.264147 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -6.676 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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -863.191601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.191601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.191601 (E_RNA) where: Base-Base interactions energy: -607.304 where: short stacking energy: -261.494 Base-Backbone interact. energy: -1.328 local terms energy: -254.559715 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -72.862 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -817.366064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.366064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.366064 (E_RNA) where: Base-Base interactions energy: -564.675 where: short stacking energy: -242.842 Base-Backbone interact. energy: 1.271 local terms energy: -253.961771 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.217 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -812.803149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.803149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.803149 (E_RNA) where: Base-Base interactions energy: -570.220 where: short stacking energy: -241.074 Base-Backbone interact. energy: -0.499 local terms energy: -242.084660 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -709.584064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.584064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.584064 (E_RNA) where: Base-Base interactions energy: -466.274 where: short stacking energy: -216.254 Base-Backbone interact. energy: -0.527 local terms energy: -242.783471 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -64.419 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: 361 Temperature: 1.100000 Total energy: -743.279362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.279362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.279362 (E_RNA) where: Base-Base interactions energy: -503.037 where: short stacking energy: -214.379 Base-Backbone interact. energy: 0.757 local terms energy: -240.998799 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -60.702 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -674.176299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.176299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.176299 (E_RNA) where: Base-Base interactions energy: -467.269 where: short stacking energy: -198.294 Base-Backbone interact. energy: -1.403 local terms energy: -205.504536 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -45.939 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -632.620325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.620325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.620325 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -188.990 Base-Backbone interact. energy: 1.351 local terms energy: -206.903315 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -29.862 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -428.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.399595 (E_RNA) where: Base-Base interactions energy: -256.805 where: short stacking energy: -120.354 Base-Backbone interact. energy: 1.556 local terms energy: -173.150487 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -412.803535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.803535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.803535 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -133.361 Base-Backbone interact. energy: 3.966 local terms energy: -162.726679 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -29.839 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: 361 Temperature: 1.350000 Total energy: -266.960944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.960944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.960944 (E_RNA) where: Base-Base interactions energy: -126.721 where: short stacking energy: -66.811 Base-Backbone interact. energy: -1.587 local terms energy: -138.652935 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: 10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -861.724936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.724936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.724936 (E_RNA) where: Base-Base interactions energy: -600.280 where: short stacking energy: -249.254 Base-Backbone interact. energy: -1.092 local terms energy: -260.352680 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -820.957172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.957172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.957172 (E_RNA) where: Base-Base interactions energy: -575.132 where: short stacking energy: -243.644 Base-Backbone interact. energy: -0.499 local terms energy: -245.326312 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -812.651834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.651834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.651834 (E_RNA) where: Base-Base interactions energy: -572.556 where: short stacking energy: -233.577 Base-Backbone interact. energy: -0.903 local terms energy: -239.192343 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -66.590 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: 362 Temperature: 1.050000 Total energy: -720.156678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.156678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.156678 (E_RNA) where: Base-Base interactions energy: -492.555 where: short stacking energy: -226.126 Base-Backbone interact. energy: 0.010 local terms energy: -227.610729 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -62.666 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -724.671853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.671853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.671853 (E_RNA) where: Base-Base interactions energy: -504.567 where: short stacking energy: -205.678 Base-Backbone interact. energy: 0.864 local terms energy: -220.968408 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -670.592876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.592876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.592876 (E_RNA) where: Base-Base interactions energy: -464.035 where: short stacking energy: -198.476 Base-Backbone interact. energy: 0.959 local terms energy: -207.516270 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -603.898779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898779 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -186.355 Base-Backbone interact. energy: -1.738 local terms energy: -185.097207 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -441.804665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.804665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.804665 (E_RNA) where: Base-Base interactions energy: -293.849 where: short stacking energy: -165.530 Base-Backbone interact. energy: 0.612 local terms energy: -148.567407 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -28.612 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -385.431903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.431903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431903 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -108.335 Base-Backbone interact. energy: 0.071 local terms energy: -139.996588 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -10.878 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -283.744793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.744793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.744793 (E_RNA) where: Base-Base interactions energy: -129.104 where: short stacking energy: -61.859 Base-Backbone interact. energy: 0.432 local terms energy: -155.073625 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -9.433 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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -879.570705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.570705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.570705 (E_RNA) where: Base-Base interactions energy: -619.571 where: short stacking energy: -259.621 Base-Backbone interact. energy: -0.472 local terms energy: -259.527579 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -76.236 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -819.807904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.807904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.807904 (E_RNA) where: Base-Base interactions energy: -578.810 where: short stacking energy: -236.752 Base-Backbone interact. energy: -0.616 local terms energy: -240.381146 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -65.741 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -808.098855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.098855 (E_RNA) where: Base-Base interactions energy: -563.094 where: short stacking energy: -231.109 Base-Backbone interact. energy: 2.933 local terms energy: -247.937765 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -756.957099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.957099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.957099 (E_RNA) where: Base-Base interactions energy: -528.654 where: short stacking energy: -226.172 Base-Backbone interact. energy: -0.421 local terms energy: -227.882157 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -59.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -706.253137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.253137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.253137 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -203.495 Base-Backbone interact. energy: -1.101 local terms energy: -233.510149 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -60.382 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: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -670.510101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.510101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.510101 (E_RNA) where: Base-Base interactions energy: -465.587 where: short stacking energy: -186.297 Base-Backbone interact. energy: -0.722 local terms energy: -204.200964 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -52.566 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -616.084054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.084054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.084054 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.881 local terms energy: -198.975261 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -44.439 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: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -474.317405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.317405 (E_RNA) where: Base-Base interactions energy: -297.107 where: short stacking energy: -160.813 Base-Backbone interact. energy: 0.444 local terms energy: -177.654035 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -36.366 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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -411.796224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.796224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.796224 (E_RNA) where: Base-Base interactions energy: -251.953 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.131 local terms energy: -159.712568 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -272.981041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.981041 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -73.662 Base-Backbone interact. energy: -0.204 local terms energy: -150.023649 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -5.738 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: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -883.139305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.139305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.139305 (E_RNA) where: Base-Base interactions energy: -616.590 where: short stacking energy: -254.150 Base-Backbone interact. energy: -0.357 local terms energy: -266.191771 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -75.447 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -823.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.598894 (E_RNA) where: Base-Base interactions energy: -586.997 where: short stacking energy: -228.731 Base-Backbone interact. energy: -1.745 local terms energy: -234.856694 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -56.195 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -799.683539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.683539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.683539 (E_RNA) where: Base-Base interactions energy: -571.701 where: short stacking energy: -230.815 Base-Backbone interact. energy: 0.608 local terms energy: -228.590639 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -72.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -746.598864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.598864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.598864 (E_RNA) where: Base-Base interactions energy: -508.397 where: short stacking energy: -213.535 Base-Backbone interact. energy: -1.436 local terms energy: -236.766209 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -65.361 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: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -694.518087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.518087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.518087 (E_RNA) where: Base-Base interactions energy: -480.002 where: short stacking energy: -207.748 Base-Backbone interact. energy: -0.593 local terms energy: -213.923218 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -55.828 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -659.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.420603 (E_RNA) where: Base-Base interactions energy: -448.230 where: short stacking energy: -204.352 Base-Backbone interact. energy: 3.014 local terms energy: -214.204839 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -59.549 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -618.004441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.004441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.004441 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -199.057 Base-Backbone interact. energy: -0.202 local terms energy: -205.406667 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -49.940 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -464.204277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.204277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.204277 (E_RNA) where: Base-Base interactions energy: -300.382 where: short stacking energy: -157.853 Base-Backbone interact. energy: 0.541 local terms energy: -164.363629 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -35.117 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -298.618950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.618950 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -86.167 Base-Backbone interact. energy: -1.203 local terms energy: -150.939163 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -12.075 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -399.128853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.128853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.128853 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -111.631 Base-Backbone interact. energy: 2.117 local terms energy: -145.786718 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -11.208 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -878.658656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.658656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.658656 (E_RNA) where: Base-Base interactions energy: -613.040 where: short stacking energy: -251.145 Base-Backbone interact. energy: -1.489 local terms energy: -264.129298 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -77.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -844.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.372439 (E_RNA) where: Base-Base interactions energy: -599.857 where: short stacking energy: -246.953 Base-Backbone interact. energy: -0.611 local terms energy: -243.904337 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -28.497 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -795.139392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.139392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.139392 (E_RNA) where: Base-Base interactions energy: -544.638 where: short stacking energy: -223.377 Base-Backbone interact. energy: -0.013 local terms energy: -250.488948 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -70.369 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -737.079240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.079240 (E_RNA) where: Base-Base interactions energy: -519.195 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.733 local terms energy: -217.150985 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -61.109 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -702.522881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.522881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.522881 (E_RNA) where: Base-Base interactions energy: -497.731 where: short stacking energy: -202.249 Base-Backbone interact. energy: -0.144 local terms energy: -204.648384 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -55.308 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -684.475360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.475360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.475360 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -214.241 Base-Backbone interact. energy: -0.088 local terms energy: -217.911992 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -61.868 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -607.696893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.696893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.696893 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.906 local terms energy: -211.751932 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -472.359991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.359991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359991 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.927 local terms energy: -172.857621 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -17.633 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: 365 Temperature: 1.300000 Total energy: -296.143414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.143414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.143414 (E_RNA) where: Base-Base interactions energy: -154.871 where: short stacking energy: -85.874 Base-Backbone interact. energy: -0.872 local terms energy: -140.400448 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -14.875 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -345.756165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.756165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.756165 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -100.596 Base-Backbone interact. energy: -2.038 local terms energy: -151.614410 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -7.881 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: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -873.973782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.973782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.973782 (E_RNA) where: Base-Base interactions energy: -617.409 where: short stacking energy: -253.146 Base-Backbone interact. energy: 1.289 local terms energy: -257.853908 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -78.287 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -839.243752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.243752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.243752 (E_RNA) where: Base-Base interactions energy: -593.699 where: short stacking energy: -251.795 Base-Backbone interact. energy: -1.561 local terms energy: -243.983861 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -812.099290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.099290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.099290 (E_RNA) where: Base-Base interactions energy: -562.741 where: short stacking energy: -230.036 Base-Backbone interact. energy: 0.206 local terms energy: -249.564723 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -732.588220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.588220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.588220 (E_RNA) where: Base-Base interactions energy: -501.964 where: short stacking energy: -219.635 Base-Backbone interact. energy: 0.602 local terms energy: -231.226186 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -63.043 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -696.876153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.876153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.876153 (E_RNA) where: Base-Base interactions energy: -474.041 where: short stacking energy: -210.774 Base-Backbone interact. energy: -0.521 local terms energy: -222.313799 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -36.316 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -686.410413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.410413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.410413 (E_RNA) where: Base-Base interactions energy: -480.373 where: short stacking energy: -208.240 Base-Backbone interact. energy: -0.676 local terms energy: -205.361569 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -602.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642766 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -174.625 Base-Backbone interact. energy: 0.419 local terms energy: -190.881530 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -465.069739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069739 (E_RNA) where: Base-Base interactions energy: -286.143 where: short stacking energy: -139.851 Base-Backbone interact. energy: 0.795 local terms energy: -179.721941 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -297.327614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.327614 (E_RNA) where: Base-Base interactions energy: -148.632 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.413 local terms energy: -148.283102 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -9.839 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -269.270957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.270957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.270957 (E_RNA) where: Base-Base interactions energy: -148.919 where: short stacking energy: -92.950 Base-Backbone interact. energy: 0.748 local terms energy: -121.100580 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: 5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -864.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.135262 (E_RNA) where: Base-Base interactions energy: -608.844 where: short stacking energy: -241.393 Base-Backbone interact. energy: -0.261 local terms energy: -255.030390 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -67.181 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -832.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.202250 (E_RNA) where: Base-Base interactions energy: -577.364 where: short stacking energy: -249.750 Base-Backbone interact. energy: 0.433 local terms energy: -255.271440 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -70.612 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -820.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.287520 (E_RNA) where: Base-Base interactions energy: -568.181 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.354 local terms energy: -251.752954 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -737.193216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.193216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.193216 (E_RNA) where: Base-Base interactions energy: -509.232 where: short stacking energy: -202.459 Base-Backbone interact. energy: 0.648 local terms energy: -228.609188 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -54.908 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -699.683302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.683302 (E_RNA) where: Base-Base interactions energy: -477.744 where: short stacking energy: -215.837 Base-Backbone interact. energy: -0.086 local terms energy: -221.853374 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -29.219 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -680.036082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.036082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.036082 (E_RNA) where: Base-Base interactions energy: -468.390 where: short stacking energy: -203.387 Base-Backbone interact. energy: 1.540 local terms energy: -213.185872 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -55.189 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: 367 Temperature: 1.200000 Total energy: -596.220388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220388 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.179 local terms energy: -205.456177 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -468.977824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.977824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.977824 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -133.326 Base-Backbone interact. energy: 1.270 local terms energy: -183.610708 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -33.395 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -326.932295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932295 (E_RNA) where: Base-Base interactions energy: -185.302 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.588 local terms energy: -141.042499 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -279.221482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.221482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.221482 (E_RNA) where: Base-Base interactions energy: -143.622 where: short stacking energy: -71.912 Base-Backbone interact. energy: 0.694 local terms energy: -136.293718 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -9.029 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: 368 Temperature: 0.900000 Total energy: -842.793460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.793460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.793460 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -247.702 Base-Backbone interact. energy: -0.609 local terms energy: -252.098082 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -67.824 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: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -847.932522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.932522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.932522 (E_RNA) where: Base-Base interactions energy: -591.330 where: short stacking energy: -239.306 Base-Backbone interact. energy: -0.169 local terms energy: -256.434095 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -69.808 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -811.760635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.760635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.760635 (E_RNA) where: Base-Base interactions energy: -581.436 where: short stacking energy: -242.433 Base-Backbone interact. energy: -1.453 local terms energy: -228.871387 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -70.357 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: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -760.491615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.491615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.491615 (E_RNA) where: Base-Base interactions energy: -515.742 where: short stacking energy: -222.093 Base-Backbone interact. energy: 0.293 local terms energy: -245.042302 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -68.481 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -693.128316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.128316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128316 (E_RNA) where: Base-Base interactions energy: -464.304 where: short stacking energy: -202.919 Base-Backbone interact. energy: -0.585 local terms energy: -228.239426 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -54.380 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -679.056614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.056614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.056614 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -206.168 Base-Backbone interact. energy: -0.281 local terms energy: -210.763613 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -55.451 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -580.483947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483947 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.552 local terms energy: -172.894616 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -483.580663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.580663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.580663 (E_RNA) where: Base-Base interactions energy: -303.381 where: short stacking energy: -143.768 Base-Backbone interact. energy: 0.580 local terms energy: -180.780056 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -29.405 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -270.246999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.246999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.246999 (E_RNA) where: Base-Base interactions energy: -157.201 where: short stacking energy: -78.008 Base-Backbone interact. energy: -1.935 local terms energy: -111.110215 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: 2.655 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -272.346791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.346791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.346791 (E_RNA) where: Base-Base interactions energy: -148.836 where: short stacking energy: -75.239 Base-Backbone interact. energy: -2.951 local terms energy: -120.560453 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -836.938298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.938298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.938298 (E_RNA) where: Base-Base interactions energy: -585.807 where: short stacking energy: -245.697 Base-Backbone interact. energy: -0.955 local terms energy: -250.176726 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -68.164 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -841.095434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.095434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.095434 (E_RNA) where: Base-Base interactions energy: -601.226 where: short stacking energy: -238.218 Base-Backbone interact. energy: 2.856 local terms energy: -242.725977 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -818.235484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.235484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.235484 (E_RNA) where: Base-Base interactions energy: -556.241 where: short stacking energy: -243.172 Base-Backbone interact. energy: -1.728 local terms energy: -260.266517 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -79.228 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -733.720340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.720340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.720340 (E_RNA) where: Base-Base interactions energy: -505.341 where: short stacking energy: -215.409 Base-Backbone interact. energy: -0.771 local terms energy: -227.608891 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -33.208 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -733.141060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.141060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.141060 (E_RNA) where: Base-Base interactions energy: -501.490 where: short stacking energy: -215.529 Base-Backbone interact. energy: -0.570 local terms energy: -231.081863 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -36.172 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -698.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.873144 (E_RNA) where: Base-Base interactions energy: -462.102 where: short stacking energy: -217.787 Base-Backbone interact. energy: -0.317 local terms energy: -236.453872 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -618.174511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.174511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174511 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -192.542 Base-Backbone interact. energy: -0.374 local terms energy: -202.012070 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -484.408346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408346 (E_RNA) where: Base-Base interactions energy: -302.769 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.589 local terms energy: -181.050214 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -37.152 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -217.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.462716 (E_RNA) where: Base-Base interactions energy: -80.246 where: short stacking energy: -67.865 Base-Backbone interact. energy: 2.758 local terms energy: -139.974107 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -27.894 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -268.498109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.498109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.498109 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -68.334 Base-Backbone interact. energy: -1.436 local terms energy: -125.425771 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: 8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -828.656329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.656329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.656329 (E_RNA) where: Base-Base interactions energy: -599.066 where: short stacking energy: -253.822 Base-Backbone interact. energy: 0.225 local terms energy: -229.815274 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -851.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.841161 (E_RNA) where: Base-Base interactions energy: -594.748 where: short stacking energy: -243.404 Base-Backbone interact. energy: -0.829 local terms energy: -256.263387 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -39.935 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -801.603996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.603996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.603996 (E_RNA) where: Base-Base interactions energy: -554.538 where: short stacking energy: -244.002 Base-Backbone interact. energy: 3.325 local terms energy: -250.391032 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -79.569 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -704.694886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.694886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.694886 (E_RNA) where: Base-Base interactions energy: -468.475 where: short stacking energy: -197.669 Base-Backbone interact. energy: -0.053 local terms energy: -236.167409 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -696.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.463286 (E_RNA) where: Base-Base interactions energy: -481.238 where: short stacking energy: -208.734 Base-Backbone interact. energy: -0.317 local terms energy: -214.908595 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -64.396 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -717.337733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.337733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.337733 (E_RNA) where: Base-Base interactions energy: -504.793 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.262 local terms energy: -212.282360 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -54.528 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -596.522728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522728 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -175.491 Base-Backbone interact. energy: 2.317 local terms energy: -215.219539 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -46.591 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -440.723522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.723522 (E_RNA) where: Base-Base interactions energy: -278.237 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.514 local terms energy: -161.971773 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -34.295 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -353.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.607003 (E_RNA) where: Base-Base interactions energy: -200.444 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.791 local terms energy: -152.371305 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -195.670885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670885 (E_RNA) where: Base-Base interactions energy: -67.185 where: short stacking energy: -58.029 Base-Backbone interact. energy: 0.505 local terms energy: -128.990154 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -1.208 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -847.248701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.248701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.248701 (E_RNA) where: Base-Base interactions energy: -595.747 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.927 local terms energy: -250.575319 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -65.323 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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -848.409781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.409781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.409781 (E_RNA) where: Base-Base interactions energy: -613.138 where: short stacking energy: -247.968 Base-Backbone interact. energy: -0.745 local terms energy: -234.526560 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -791.627452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.627452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.627452 (E_RNA) where: Base-Base interactions energy: -566.924 where: short stacking energy: -232.276 Base-Backbone interact. energy: -0.978 local terms energy: -223.725100 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -71.695 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -721.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.628846 (E_RNA) where: Base-Base interactions energy: -495.395 where: short stacking energy: -225.674 Base-Backbone interact. energy: 0.821 local terms energy: -227.054461 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -69.031 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -699.638045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.638045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.638045 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.746 local terms energy: -217.424619 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -55.559 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -737.671319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.671319 (E_RNA) where: Base-Base interactions energy: -505.295 where: short stacking energy: -215.667 Base-Backbone interact. energy: -0.110 local terms energy: -232.266213 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -61.380 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -610.176512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176512 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.249 local terms energy: -195.607218 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -54.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -468.636705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.636705 (E_RNA) where: Base-Base interactions energy: -303.947 where: short stacking energy: -146.098 Base-Backbone interact. energy: -1.429 local terms energy: -163.260807 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -27.601 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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -327.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.716429 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -98.139 Base-Backbone interact. energy: 1.371 local terms energy: -140.250606 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -10.341 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -213.578448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.578448 (E_RNA) where: Base-Base interactions energy: -72.998 where: short stacking energy: -69.388 Base-Backbone interact. energy: 0.149 local terms energy: -140.729695 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -862.600244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.600244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.600244 (E_RNA) where: Base-Base interactions energy: -612.467 where: short stacking energy: -246.692 Base-Backbone interact. energy: -1.629 local terms energy: -248.503799 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -69.689 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: 372 Temperature: 0.950000 Total energy: -847.296700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.296700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.296700 (E_RNA) where: Base-Base interactions energy: -598.557 where: short stacking energy: -243.645 Base-Backbone interact. energy: -0.759 local terms energy: -247.980692 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -61.074 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -801.586723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.586723 (E_RNA) where: Base-Base interactions energy: -552.342 where: short stacking energy: -239.670 Base-Backbone interact. energy: -0.884 local terms energy: -248.361049 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -70.711 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -723.332305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.332305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.332305 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -213.757 Base-Backbone interact. energy: -1.605 local terms energy: -244.391589 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -726.399032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.399032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.399032 (E_RNA) where: Base-Base interactions energy: -500.516 where: short stacking energy: -203.246 Base-Backbone interact. energy: -0.693 local terms energy: -225.190446 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -56.272 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -685.075694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.075694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.075694 (E_RNA) where: Base-Base interactions energy: -480.051 where: short stacking energy: -200.547 Base-Backbone interact. energy: -1.441 local terms energy: -203.584063 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.431 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -628.232478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.232478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232478 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -186.379 Base-Backbone interact. energy: -0.564 local terms energy: -225.935323 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -55.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -472.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207317 (E_RNA) where: Base-Base interactions energy: -300.100 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.227 local terms energy: -171.880136 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -46.844 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -340.706846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.706846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.706846 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.062 local terms energy: -141.607225 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -17.031 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: 372 Temperature: 1.350000 Total energy: -197.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.928371 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -45.912 Base-Backbone interact. energy: -0.081 local terms energy: -127.529058 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: 14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -860.134273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.134273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.134273 (E_RNA) where: Base-Base interactions energy: -617.099 where: short stacking energy: -246.437 Base-Backbone interact. energy: -0.611 local terms energy: -242.424375 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -833.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.265750 (E_RNA) where: Base-Base interactions energy: -594.000 where: short stacking energy: -249.603 Base-Backbone interact. energy: -0.670 local terms energy: -238.595477 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -65.329 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -815.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.657726 (E_RNA) where: Base-Base interactions energy: -565.254 where: short stacking energy: -233.435 Base-Backbone interact. energy: -2.125 local terms energy: -248.279196 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -742.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.200648 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -224.198 Base-Backbone interact. energy: -0.592 local terms energy: -241.338711 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -69.369 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -724.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.342943 (E_RNA) where: Base-Base interactions energy: -504.447 where: short stacking energy: -213.222 Base-Backbone interact. energy: -0.346 local terms energy: -219.549702 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -58.222 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -706.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.975945 (E_RNA) where: Base-Base interactions energy: -482.402 where: short stacking energy: -215.070 Base-Backbone interact. energy: -0.699 local terms energy: -223.874239 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -63.440 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -615.808125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.808125 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.515 local terms energy: -201.514084 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -476.885333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.885333 (E_RNA) where: Base-Base interactions energy: -294.134 where: short stacking energy: -132.211 Base-Backbone interact. energy: 0.674 local terms energy: -183.425462 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -27.291 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -337.127474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.127474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.127474 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -116.646 Base-Backbone interact. energy: 0.186 local terms energy: -136.955026 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -229.956870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.956870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.956870 (E_RNA) where: Base-Base interactions energy: -106.930 where: short stacking energy: -65.688 Base-Backbone interact. energy: -1.747 local terms energy: -121.279931 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -870.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.149495 (E_RNA) where: Base-Base interactions energy: -618.642 where: short stacking energy: -256.730 Base-Backbone interact. energy: -1.589 local terms energy: -249.918638 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -71.420 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -834.596196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.596196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.596196 (E_RNA) where: Base-Base interactions energy: -592.384 where: short stacking energy: -243.440 Base-Backbone interact. energy: 4.508 local terms energy: -246.720296 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -63.472 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -803.866998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.866998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.866998 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -231.585 Base-Backbone interact. energy: -1.259 local terms energy: -258.218150 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -75.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -707.418361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.418361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.418361 (E_RNA) where: Base-Base interactions energy: -474.148 where: short stacking energy: -218.396 Base-Backbone interact. energy: -0.762 local terms energy: -232.508305 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -719.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.949896 (E_RNA) where: Base-Base interactions energy: -494.937 where: short stacking energy: -198.665 Base-Backbone interact. energy: -0.665 local terms energy: -224.347453 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -56.802 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -700.336299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.336299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.336299 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -195.987 Base-Backbone interact. energy: -0.459 local terms energy: -233.389762 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -58.523 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -619.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.843139 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.165 local terms energy: -215.752542 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -36.777 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -484.950905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.950905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950905 (E_RNA) where: Base-Base interactions energy: -291.543 where: short stacking energy: -132.149 Base-Backbone interact. energy: -2.135 local terms energy: -191.272736 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -30.650 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: 374 Temperature: 1.300000 Total energy: -327.046468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.046468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.046468 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -91.429 Base-Backbone interact. energy: -0.315 local terms energy: -146.553897 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -270.283392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.283392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.283392 (E_RNA) where: Base-Base interactions energy: -143.150 where: short stacking energy: -90.234 Base-Backbone interact. energy: -0.753 local terms energy: -126.380998 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: 2.772 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -876.896697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.896697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.896697 (E_RNA) where: Base-Base interactions energy: -623.037 where: short stacking energy: -259.636 Base-Backbone interact. energy: 1.148 local terms energy: -255.006761 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -815.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.491701 (E_RNA) where: Base-Base interactions energy: -575.451 where: short stacking energy: -238.912 Base-Backbone interact. energy: 4.529 local terms energy: -244.569136 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -62.197 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -817.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.502582 (E_RNA) where: Base-Base interactions energy: -553.513 where: short stacking energy: -222.808 Base-Backbone interact. energy: -0.988 local terms energy: -263.001768 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -730.531959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.531959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.531959 (E_RNA) where: Base-Base interactions energy: -505.309 where: short stacking energy: -202.905 Base-Backbone interact. energy: -0.512 local terms energy: -224.710941 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -58.825 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -704.300765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.300765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.300765 (E_RNA) where: Base-Base interactions energy: -469.187 where: short stacking energy: -202.531 Base-Backbone interact. energy: -1.126 local terms energy: -233.988350 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -693.996284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.996284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.996284 (E_RNA) where: Base-Base interactions energy: -473.853 where: short stacking energy: -198.279 Base-Backbone interact. energy: -0.824 local terms energy: -219.319355 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -61.558 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -614.469834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469834 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -198.001 Base-Backbone interact. energy: 0.218 local terms energy: -195.664584 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -470.081079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.081079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.081079 (E_RNA) where: Base-Base interactions energy: -292.178 where: short stacking energy: -130.034 Base-Backbone interact. energy: -1.027 local terms energy: -176.875992 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -37.278 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: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -349.942718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942718 (E_RNA) where: Base-Base interactions energy: -197.933 where: short stacking energy: -103.915 Base-Backbone interact. energy: 0.106 local terms energy: -152.116631 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -275.816079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.816079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.816079 (E_RNA) where: Base-Base interactions energy: -137.556 where: short stacking energy: -65.093 Base-Backbone interact. energy: 1.840 local terms energy: -140.099642 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: 2.533 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -883.192135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.192135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.192135 (E_RNA) where: Base-Base interactions energy: -622.633 where: short stacking energy: -262.426 Base-Backbone interact. energy: -0.845 local terms energy: -259.714397 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -53.043 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -71.280 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -810.171186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.171186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.171186 (E_RNA) where: Base-Base interactions energy: -565.320 where: short stacking energy: -224.666 Base-Backbone interact. energy: 0.440 local terms energy: -245.291220 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -59.904 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -779.355211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.355211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.355211 (E_RNA) where: Base-Base interactions energy: -544.575 where: short stacking energy: -223.009 Base-Backbone interact. energy: -0.252 local terms energy: -234.527967 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -756.398394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.398394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.398394 (E_RNA) where: Base-Base interactions energy: -512.632 where: short stacking energy: -230.453 Base-Backbone interact. energy: -0.208 local terms energy: -243.557991 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -690.773533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.773533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.773533 (E_RNA) where: Base-Base interactions energy: -492.957 where: short stacking energy: -209.086 Base-Backbone interact. energy: -1.322 local terms energy: -196.494554 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -26.506 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -693.634648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.634648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.634648 (E_RNA) where: Base-Base interactions energy: -463.992 where: short stacking energy: -205.257 Base-Backbone interact. energy: -2.344 local terms energy: -227.298614 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -53.387 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -629.533066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.533066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.533066 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -201.195 Base-Backbone interact. energy: -0.071 local terms energy: -222.853909 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -55.167 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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -451.511203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.511203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.511203 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -131.258 Base-Backbone interact. energy: 0.140 local terms energy: -186.480818 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -32.248 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -305.625181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.625181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.625181 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -87.397 Base-Backbone interact. energy: -0.233 local terms energy: -116.468428 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: 1.289 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -279.071239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071239 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -71.986 Base-Backbone interact. energy: -1.297 local terms energy: -137.108584 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -0.467 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -870.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.400103 (E_RNA) where: Base-Base interactions energy: -629.371 where: short stacking energy: -250.587 Base-Backbone interact. energy: -0.869 local terms energy: -240.160202 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -71.785 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -831.815912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.815912 (E_RNA) where: Base-Base interactions energy: -585.583 where: short stacking energy: -247.318 Base-Backbone interact. energy: 1.510 local terms energy: -247.742722 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -770.207317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.207317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.207317 (E_RNA) where: Base-Base interactions energy: -542.598 where: short stacking energy: -235.245 Base-Backbone interact. energy: -0.186 local terms energy: -227.423887 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -65.040 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -766.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.752776 (E_RNA) where: Base-Base interactions energy: -522.141 where: short stacking energy: -225.410 Base-Backbone interact. energy: -0.113 local terms energy: -244.498233 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -69.550 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -709.993724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.993724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.993724 (E_RNA) where: Base-Base interactions energy: -494.149 where: short stacking energy: -224.019 Base-Backbone interact. energy: -0.440 local terms energy: -215.405015 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -58.034 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -694.634872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.634872 (E_RNA) where: Base-Base interactions energy: -456.758 where: short stacking energy: -203.655 Base-Backbone interact. energy: -0.954 local terms energy: -236.923243 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -612.120926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120926 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -189.562 Base-Backbone interact. energy: -0.866 local terms energy: -211.341472 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -443.364780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.364780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.364780 (E_RNA) where: Base-Base interactions energy: -266.071 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.159 local terms energy: -177.134700 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -28.745 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -305.037001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.037001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.037001 (E_RNA) where: Base-Base interactions energy: -175.690 where: short stacking energy: -84.339 Base-Backbone interact. energy: -0.144 local terms energy: -129.202918 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -272.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.508327 (E_RNA) where: Base-Base interactions energy: -120.357 where: short stacking energy: -69.563 Base-Backbone interact. energy: -1.223 local terms energy: -150.928668 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -3.782 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -847.119953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.119953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.119953 (E_RNA) where: Base-Base interactions energy: -592.717 where: short stacking energy: -233.282 Base-Backbone interact. energy: 1.303 local terms energy: -255.705896 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -842.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.439713 (E_RNA) where: Base-Base interactions energy: -594.582 where: short stacking energy: -249.281 Base-Backbone interact. energy: -0.575 local terms energy: -247.283244 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -772.751749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.751749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.751749 (E_RNA) where: Base-Base interactions energy: -538.781 where: short stacking energy: -215.122 Base-Backbone interact. energy: -0.204 local terms energy: -233.766743 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -743.854242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.854242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.854242 (E_RNA) where: Base-Base interactions energy: -520.585 where: short stacking energy: -216.244 Base-Backbone interact. energy: -0.835 local terms energy: -222.434197 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -713.051512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.051512 (E_RNA) where: Base-Base interactions energy: -472.798 where: short stacking energy: -207.054 Base-Backbone interact. energy: -0.292 local terms energy: -239.961150 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -72.219 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -684.557299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.557299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.557299 (E_RNA) where: Base-Base interactions energy: -458.789 where: short stacking energy: -206.347 Base-Backbone interact. energy: -0.605 local terms energy: -225.162360 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -585.878570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878570 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -180.998 Base-Backbone interact. energy: -0.504 local terms energy: -196.183689 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -431.351987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.351987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.351987 (E_RNA) where: Base-Base interactions energy: -242.098 where: short stacking energy: -118.672 Base-Backbone interact. energy: -1.649 local terms energy: -187.605774 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -28.442 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -323.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.678777 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.992 local terms energy: -134.736199 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -270.267632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.267632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.267632 (E_RNA) where: Base-Base interactions energy: -128.831 where: short stacking energy: -78.839 Base-Backbone interact. energy: -1.537 local terms energy: -139.900008 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -6.584 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -845.682749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.682749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.682749 (E_RNA) where: Base-Base interactions energy: -585.935 where: short stacking energy: -241.715 Base-Backbone interact. energy: -1.018 local terms energy: -258.729869 where: bonds (distance) C4'-P energy: -54.345 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -68.794 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -796.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.282444 (E_RNA) where: Base-Base interactions energy: -547.700 where: short stacking energy: -230.377 Base-Backbone interact. energy: -0.274 local terms energy: -248.308835 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -68.437 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: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -818.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.182426 (E_RNA) where: Base-Base interactions energy: -564.016 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.564 local terms energy: -253.601819 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -71.201 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -758.914775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.914775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.914775 (E_RNA) where: Base-Base interactions energy: -525.154 where: short stacking energy: -223.395 Base-Backbone interact. energy: -0.149 local terms energy: -233.611924 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -710.980962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.980962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.980962 (E_RNA) where: Base-Base interactions energy: -491.071 where: short stacking energy: -203.478 Base-Backbone interact. energy: -1.355 local terms energy: -218.554981 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -27.145 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -687.550396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.550396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.550396 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -187.195 Base-Backbone interact. energy: -0.406 local terms energy: -232.548517 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -52.270 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -577.020192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020192 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -180.104 Base-Backbone interact. energy: 1.341 local terms energy: -194.198888 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -42.717 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -445.446295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.446295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.446295 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -129.311 Base-Backbone interact. energy: 1.645 local terms energy: -180.164090 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -309.090064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090064 (E_RNA) where: Base-Base interactions energy: -170.597 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.863 local terms energy: -137.629783 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -283.909889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.909889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.909889 (E_RNA) where: Base-Base interactions energy: -149.253 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.755 local terms energy: -133.901501 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -4.520 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -845.464102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.464102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.464102 (E_RNA) where: Base-Base interactions energy: -598.113 where: short stacking energy: -254.366 Base-Backbone interact. energy: -0.319 local terms energy: -247.032200 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -65.166 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -815.111015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.111015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111015 (E_RNA) where: Base-Base interactions energy: -573.191 where: short stacking energy: -233.059 Base-Backbone interact. energy: -0.367 local terms energy: -241.552372 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -75.323 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: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -827.234974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.234974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.234974 (E_RNA) where: Base-Base interactions energy: -589.860 where: short stacking energy: -246.305 Base-Backbone interact. energy: -0.741 local terms energy: -236.633500 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -32.612 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: 380 Temperature: 1.050000 Total energy: -741.470888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.470888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.470888 (E_RNA) where: Base-Base interactions energy: -515.811 where: short stacking energy: -207.864 Base-Backbone interact. energy: -0.986 local terms energy: -224.674422 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -38.380 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: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -688.582206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.582206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.582206 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -194.793 Base-Backbone interact. energy: -0.311 local terms energy: -229.300818 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -54.987 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -671.008711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.008711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.008711 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -188.839 Base-Backbone interact. energy: -0.772 local terms energy: -222.786077 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -28.736 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -585.812501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812501 (E_RNA) where: Base-Base interactions energy: -400.876 where: short stacking energy: -183.225 Base-Backbone interact. energy: -0.351 local terms energy: -184.585594 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -46.563 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -438.689093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.689093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.689093 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.375 local terms energy: -172.019290 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -322.278356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.278356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.278356 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -99.253 Base-Backbone interact. energy: 1.518 local terms energy: -137.832115 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -306.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.787458 (E_RNA) where: Base-Base interactions energy: -181.191 where: short stacking energy: -94.197 Base-Backbone interact. energy: -1.967 local terms energy: -123.628974 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -4.939 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -861.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.459211 (E_RNA) where: Base-Base interactions energy: -602.943 where: short stacking energy: -243.701 Base-Backbone interact. energy: 0.346 local terms energy: -258.861550 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -844.331407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.331407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.331407 (E_RNA) where: Base-Base interactions energy: -594.583 where: short stacking energy: -251.633 Base-Backbone interact. energy: -0.413 local terms energy: -249.335729 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -69.113 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -786.815975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.815975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.815975 (E_RNA) where: Base-Base interactions energy: -551.224 where: short stacking energy: -231.790 Base-Backbone interact. energy: -0.725 local terms energy: -234.866555 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -52.963 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -71.220 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: 381 Temperature: 1.050000 Total energy: -758.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.937141 (E_RNA) where: Base-Base interactions energy: -515.485 where: short stacking energy: -211.106 Base-Backbone interact. energy: -0.481 local terms energy: -242.971034 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -699.485538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.485538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.485538 (E_RNA) where: Base-Base interactions energy: -476.189 where: short stacking energy: -201.162 Base-Backbone interact. energy: -0.310 local terms energy: -222.986925 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -630.681117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.681117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.681117 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -198.214 Base-Backbone interact. energy: -0.217 local terms energy: -207.773744 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -34.075 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -664.355682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.355682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.355682 (E_RNA) where: Base-Base interactions energy: -474.002 where: short stacking energy: -204.718 Base-Backbone interact. energy: 0.539 local terms energy: -190.892504 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -438.721145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.721145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.721145 (E_RNA) where: Base-Base interactions energy: -271.691 where: short stacking energy: -129.558 Base-Backbone interact. energy: 0.754 local terms energy: -167.784113 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -318.625626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.625626 (E_RNA) where: Base-Base interactions energy: -187.689 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.551 local terms energy: -130.385157 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: 0.189 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -296.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207758 (E_RNA) where: Base-Base interactions energy: -170.817 where: short stacking energy: -84.725 Base-Backbone interact. energy: -1.016 local terms energy: -124.374644 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -6.808 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -875.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.553900 (E_RNA) where: Base-Base interactions energy: -610.818 where: short stacking energy: -249.477 Base-Backbone interact. energy: -0.136 local terms energy: -264.599777 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -74.765 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -850.060518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.060518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.060518 (E_RNA) where: Base-Base interactions energy: -596.125 where: short stacking energy: -253.199 Base-Backbone interact. energy: 0.647 local terms energy: -254.583127 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -74.924 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -773.150279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.150279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.150279 (E_RNA) where: Base-Base interactions energy: -535.326 where: short stacking energy: -230.511 Base-Backbone interact. energy: 1.083 local terms energy: -238.907586 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -67.758 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -773.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.783280 (E_RNA) where: Base-Base interactions energy: -525.419 where: short stacking energy: -233.952 Base-Backbone interact. energy: -1.197 local terms energy: -247.166992 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -693.392600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.392600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.392600 (E_RNA) where: Base-Base interactions energy: -477.181 where: short stacking energy: -213.522 Base-Backbone interact. energy: -0.393 local terms energy: -215.817920 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -57.308 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -626.762046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.762046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.762046 (E_RNA) where: Base-Base interactions energy: -403.305 where: short stacking energy: -187.909 Base-Backbone interact. energy: -0.182 local terms energy: -223.275036 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -635.681882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.681882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.681882 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -189.982 Base-Backbone interact. energy: -0.773 local terms energy: -195.618237 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.540 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: 382 Temperature: 1.250000 Total energy: -409.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.108475 (E_RNA) where: Base-Base interactions energy: -251.398 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.797 local terms energy: -156.913992 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -16.890 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -347.263845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.263845 (E_RNA) where: Base-Base interactions energy: -198.349 where: short stacking energy: -113.805 Base-Backbone interact. energy: 0.808 local terms energy: -149.723085 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -17.972 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -301.212037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212037 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -84.215 Base-Backbone interact. energy: 0.196 local terms energy: -128.881741 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -4.600 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -855.517449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.517449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.517449 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -238.413 Base-Backbone interact. energy: 1.414 local terms energy: -254.305345 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -862.316061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.316061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.316061 (E_RNA) where: Base-Base interactions energy: -599.086 where: short stacking energy: -251.759 Base-Backbone interact. energy: -0.929 local terms energy: -262.301169 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -72.421 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -782.040905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.040905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.040905 (E_RNA) where: Base-Base interactions energy: -534.774 where: short stacking energy: -238.148 Base-Backbone interact. energy: 0.084 local terms energy: -247.350837 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -66.697 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -756.308862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.308862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.308862 (E_RNA) where: Base-Base interactions energy: -523.327 where: short stacking energy: -236.640 Base-Backbone interact. energy: -1.096 local terms energy: -231.886170 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -73.686 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -680.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.200345 (E_RNA) where: Base-Base interactions energy: -465.860 where: short stacking energy: -202.866 Base-Backbone interact. energy: -0.833 local terms energy: -213.506752 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -57.045 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -676.787135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.787135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.787135 (E_RNA) where: Base-Base interactions energy: -451.710 where: short stacking energy: -196.280 Base-Backbone interact. energy: -0.029 local terms energy: -225.048104 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -37.420 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -630.533976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.533976 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -197.611 Base-Backbone interact. energy: -0.105 local terms energy: -212.767150 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -59.340 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -435.534309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.534309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534309 (E_RNA) where: Base-Base interactions energy: -256.529 where: short stacking energy: -133.103 Base-Backbone interact. energy: -1.260 local terms energy: -177.745773 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -359.910866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.910866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.910866 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.455 local terms energy: -163.832568 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -23.400 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -275.313413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.313413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.313413 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -74.732 Base-Backbone interact. energy: 1.485 local terms energy: -131.580435 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -862.950189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.950189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.950189 (E_RNA) where: Base-Base interactions energy: -612.689 where: short stacking energy: -247.836 Base-Backbone interact. energy: 0.630 local terms energy: -250.891155 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -72.248 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -850.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.446255 (E_RNA) where: Base-Base interactions energy: -601.872 where: short stacking energy: -256.351 Base-Backbone interact. energy: -0.624 local terms energy: -247.950693 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -791.792924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.792924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.792924 (E_RNA) where: Base-Base interactions energy: -549.129 where: short stacking energy: -244.787 Base-Backbone interact. energy: -0.057 local terms energy: -242.606953 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -74.980 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: 384 Temperature: 1.050000 Total energy: -769.951033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.951033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.951033 (E_RNA) where: Base-Base interactions energy: -528.855 where: short stacking energy: -228.481 Base-Backbone interact. energy: -0.850 local terms energy: -240.246368 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -719.641589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.641589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.641589 (E_RNA) where: Base-Base interactions energy: -503.720 where: short stacking energy: -212.043 Base-Backbone interact. energy: 0.665 local terms energy: -216.587272 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -56.342 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -683.747631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.747631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.747631 (E_RNA) where: Base-Base interactions energy: -466.102 where: short stacking energy: -192.746 Base-Backbone interact. energy: -0.780 local terms energy: -216.865983 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -615.504551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.504551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.504551 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -179.205 Base-Backbone interact. energy: -1.123 local terms energy: -199.559563 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -45.326 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -393.040970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.040970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.040970 (E_RNA) where: Base-Base interactions energy: -222.122 where: short stacking energy: -118.191 Base-Backbone interact. energy: 0.236 local terms energy: -171.154854 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -24.949 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -315.590577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.590577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.590577 (E_RNA) where: Base-Base interactions energy: -171.090 where: short stacking energy: -82.486 Base-Backbone interact. energy: -1.922 local terms energy: -142.577738 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 5.338 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -265.603553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.603553 (E_RNA) where: Base-Base interactions energy: -151.727 where: short stacking energy: -60.390 Base-Backbone interact. energy: -0.732 local terms energy: -113.144799 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: 7.288 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -843.540475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.540475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.540475 (E_RNA) where: Base-Base interactions energy: -594.415 where: short stacking energy: -242.709 Base-Backbone interact. energy: 2.944 local terms energy: -252.069288 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -37.731 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -847.861668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.861668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.861668 (E_RNA) where: Base-Base interactions energy: -593.830 where: short stacking energy: -253.042 Base-Backbone interact. energy: -0.664 local terms energy: -253.368234 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -801.873285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.873285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.873285 (E_RNA) where: Base-Base interactions energy: -544.976 where: short stacking energy: -235.718 Base-Backbone interact. energy: -0.077 local terms energy: -256.821075 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -39.030 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -702.815654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.815654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.815654 (E_RNA) where: Base-Base interactions energy: -480.685 where: short stacking energy: -207.015 Base-Backbone interact. energy: -1.968 local terms energy: -220.162593 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -53.698 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -757.456231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.456231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.456231 (E_RNA) where: Base-Base interactions energy: -531.175 where: short stacking energy: -233.098 Base-Backbone interact. energy: -0.759 local terms energy: -225.523001 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -33.295 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -657.817962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.817962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.817962 (E_RNA) where: Base-Base interactions energy: -449.302 where: short stacking energy: -191.461 Base-Backbone interact. energy: -0.491 local terms energy: -208.025573 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -631.328244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.328244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.328244 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.687 local terms energy: -211.501382 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -54.466 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -418.567642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.567642 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -113.011 Base-Backbone interact. energy: 1.716 local terms energy: -164.170276 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -21.434 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: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -319.865832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865832 (E_RNA) where: Base-Base interactions energy: -161.039 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.025 local terms energy: -158.802239 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -10.605 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: 385 Temperature: 1.350000 Total energy: -259.443116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.443116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.443116 (E_RNA) where: Base-Base interactions energy: -141.190 where: short stacking energy: -91.035 Base-Backbone interact. energy: 2.005 local terms energy: -120.258676 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.214 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -873.301478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.301478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.301478 (E_RNA) where: Base-Base interactions energy: -610.623 where: short stacking energy: -252.593 Base-Backbone interact. energy: -0.853 local terms energy: -261.825371 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -73.968 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -837.411419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.411419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.411419 (E_RNA) where: Base-Base interactions energy: -575.208 where: short stacking energy: -238.816 Base-Backbone interact. energy: -0.353 local terms energy: -261.850254 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -71.052 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: 386 Temperature: 1.000000 Total energy: -797.977971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.977971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.977971 (E_RNA) where: Base-Base interactions energy: -558.587 where: short stacking energy: -243.462 Base-Backbone interact. energy: -1.488 local terms energy: -237.902942 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -74.669 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: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -711.283337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.283337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.283337 (E_RNA) where: Base-Base interactions energy: -492.795 where: short stacking energy: -197.702 Base-Backbone interact. energy: -0.531 local terms energy: -217.958020 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -53.738 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: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -759.486652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.486652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.486652 (E_RNA) where: Base-Base interactions energy: -539.573 where: short stacking energy: -239.496 Base-Backbone interact. energy: -0.954 local terms energy: -218.959320 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -66.307 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -687.367183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.367183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.367183 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -211.874 Base-Backbone interact. energy: 1.635 local terms energy: -198.847698 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -622.508443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.508443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.508443 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -168.881 Base-Backbone interact. energy: -1.790 local terms energy: -221.105359 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -452.891181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.891181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.891181 (E_RNA) where: Base-Base interactions energy: -299.827 where: short stacking energy: -128.009 Base-Backbone interact. energy: 1.141 local terms energy: -154.205032 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -310.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.339838 (E_RNA) where: Base-Base interactions energy: -173.053 where: short stacking energy: -96.490 Base-Backbone interact. energy: 3.499 local terms energy: -140.785290 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -9.846 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: 386 Temperature: 1.350000 Total energy: -245.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.680300 (E_RNA) where: Base-Base interactions energy: -113.172 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.420 local terms energy: -132.087847 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: 1.484 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -864.953933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.953933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.953933 (E_RNA) where: Base-Base interactions energy: -594.641 where: short stacking energy: -252.832 Base-Backbone interact. energy: -0.827 local terms energy: -269.486116 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -71.626 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -826.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.501143 (E_RNA) where: Base-Base interactions energy: -591.562 where: short stacking energy: -251.423 Base-Backbone interact. energy: 0.060 local terms energy: -234.998571 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -797.293540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.293540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.293540 (E_RNA) where: Base-Base interactions energy: -540.792 where: short stacking energy: -234.037 Base-Backbone interact. energy: -1.484 local terms energy: -255.017156 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -74.186 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -772.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.834668 (E_RNA) where: Base-Base interactions energy: -530.245 where: short stacking energy: -231.627 Base-Backbone interact. energy: -1.088 local terms energy: -241.502033 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -691.652205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.652205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.652205 (E_RNA) where: Base-Base interactions energy: -481.523 where: short stacking energy: -194.494 Base-Backbone interact. energy: 0.610 local terms energy: -210.739125 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.053 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -675.667443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.667443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.667443 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -200.901 Base-Backbone interact. energy: -1.083 local terms energy: -220.543203 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.527 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -609.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.194991 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -181.084 Base-Backbone interact. energy: -0.308 local terms energy: -207.873599 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -45.404 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -454.798014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.798014 (E_RNA) where: Base-Base interactions energy: -262.712 where: short stacking energy: -136.627 Base-Backbone interact. energy: -1.095 local terms energy: -190.991077 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -33.552 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -291.834713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.834713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.834713 (E_RNA) where: Base-Base interactions energy: -137.875 where: short stacking energy: -88.509 Base-Backbone interact. energy: 1.398 local terms energy: -155.357819 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -30.545 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -218.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.119655 (E_RNA) where: Base-Base interactions energy: -87.573 where: short stacking energy: -52.789 Base-Backbone interact. energy: -1.326 local terms energy: -129.220332 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: 9.278 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -862.074720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.074720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.074720 (E_RNA) where: Base-Base interactions energy: -621.183 where: short stacking energy: -263.318 Base-Backbone interact. energy: -0.875 local terms energy: -240.016419 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -64.844 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: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -848.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.599965 (E_RNA) where: Base-Base interactions energy: -594.314 where: short stacking energy: -238.344 Base-Backbone interact. energy: -0.206 local terms energy: -254.079984 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -789.564398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.564398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.564398 (E_RNA) where: Base-Base interactions energy: -553.203 where: short stacking energy: -247.687 Base-Backbone interact. energy: 0.372 local terms energy: -236.733617 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -72.627 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -793.221408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.221408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.221408 (E_RNA) where: Base-Base interactions energy: -561.781 where: short stacking energy: -247.904 Base-Backbone interact. energy: -0.213 local terms energy: -231.227905 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -678.187654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.187654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.187654 (E_RNA) where: Base-Base interactions energy: -457.380 where: short stacking energy: -203.858 Base-Backbone interact. energy: -2.352 local terms energy: -218.455515 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -52.905 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -657.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.726680 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.690 local terms energy: -217.242140 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -54.682 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: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -616.582772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.582772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582772 (E_RNA) where: Base-Base interactions energy: -407.109 where: short stacking energy: -182.760 Base-Backbone interact. energy: -0.975 local terms energy: -208.498394 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -451.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.991910 (E_RNA) where: Base-Base interactions energy: -270.499 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.553 local terms energy: -180.939955 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -19.059 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: 388 Temperature: 1.300000 Total energy: -294.277780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.277780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.277780 (E_RNA) where: Base-Base interactions energy: -163.344 where: short stacking energy: -82.914 Base-Backbone interact. energy: 0.181 local terms energy: -131.114296 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -2.928 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -277.832074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832074 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.905 local terms energy: -138.284804 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -1.568 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: 389 Temperature: 0.900000 Total energy: -864.034051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.034051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.034051 (E_RNA) where: Base-Base interactions energy: -596.353 where: short stacking energy: -250.527 Base-Backbone interact. energy: -1.683 local terms energy: -265.997896 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -69.192 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: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -856.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.752363 (E_RNA) where: Base-Base interactions energy: -604.060 where: short stacking energy: -242.421 Base-Backbone interact. energy: -1.511 local terms energy: -251.181971 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -67.823 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -787.040250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.040250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.040250 (E_RNA) where: Base-Base interactions energy: -547.414 where: short stacking energy: -238.719 Base-Backbone interact. energy: -0.700 local terms energy: -238.926521 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -25.585 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -773.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.090859 (E_RNA) where: Base-Base interactions energy: -532.317 where: short stacking energy: -221.605 Base-Backbone interact. energy: 0.350 local terms energy: -241.124071 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -28.561 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -691.954894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.954894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.954894 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -200.901 Base-Backbone interact. energy: 0.056 local terms energy: -241.445515 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -620.135745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.135745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.135745 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -208.189 Base-Backbone interact. energy: 0.839 local terms energy: -205.720570 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -650.040333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.040333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.040333 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -177.597 Base-Backbone interact. energy: 0.098 local terms energy: -204.367496 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -431.045886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.045886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.045886 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -123.269 Base-Backbone interact. energy: -1.473 local terms energy: -170.906450 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -23.531 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: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -344.401833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.401833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.401833 (E_RNA) where: Base-Base interactions energy: -186.551 where: short stacking energy: -94.871 Base-Backbone interact. energy: 0.215 local terms energy: -158.065478 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -12.414 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -276.852726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.852726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.852726 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -82.275 Base-Backbone interact. energy: -0.304 local terms energy: -130.998512 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.518 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -868.527286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.527286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.527286 (E_RNA) where: Base-Base interactions energy: -597.768 where: short stacking energy: -245.611 Base-Backbone interact. energy: -1.691 local terms energy: -269.068906 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -834.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.234299 (E_RNA) where: Base-Base interactions energy: -585.109 where: short stacking energy: -237.989 Base-Backbone interact. energy: -2.243 local terms energy: -246.882540 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -65.490 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -776.036153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.036153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.036153 (E_RNA) where: Base-Base interactions energy: -521.967 where: short stacking energy: -225.588 Base-Backbone interact. energy: 0.982 local terms energy: -255.050848 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -73.292 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: 390 Temperature: 1.050000 Total energy: -773.241551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.241551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.241551 (E_RNA) where: Base-Base interactions energy: -521.299 where: short stacking energy: -224.353 Base-Backbone interact. energy: -0.437 local terms energy: -251.504780 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -71.776 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: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -641.671858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.671858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.671858 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -194.963 Base-Backbone interact. energy: -0.862 local terms energy: -216.049298 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -683.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.442013 (E_RNA) where: Base-Base interactions energy: -463.873 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.338 local terms energy: -219.231206 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -63.626 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -641.893619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.893619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.893619 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -170.230 Base-Backbone interact. energy: -2.198 local terms energy: -200.269032 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -432.959065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.959065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.959065 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.390 local terms energy: -177.375451 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -332.018551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.018551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.018551 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.785 local terms energy: -145.694433 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -9.467 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -266.072605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072605 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -85.419 Base-Backbone interact. energy: 4.096 local terms energy: -125.584125 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -0.656 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -864.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.337517 (E_RNA) where: Base-Base interactions energy: -612.236 where: short stacking energy: -251.050 Base-Backbone interact. energy: -2.709 local terms energy: -249.392734 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -69.357 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: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -844.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.739547 (E_RNA) where: Base-Base interactions energy: -588.906 where: short stacking energy: -252.236 Base-Backbone interact. energy: -0.657 local terms energy: -255.176491 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -65.161 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -785.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.514535 (E_RNA) where: Base-Base interactions energy: -555.032 where: short stacking energy: -235.894 Base-Backbone interact. energy: -0.025 local terms energy: -230.457204 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -75.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -793.726822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.726822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.726822 (E_RNA) where: Base-Base interactions energy: -546.932 where: short stacking energy: -235.457 Base-Backbone interact. energy: -0.414 local terms energy: -246.381587 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -651.230316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.230316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230316 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -206.188 Base-Backbone interact. energy: -0.754 local terms energy: -218.298852 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -59.315 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -693.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.096225 (E_RNA) where: Base-Base interactions energy: -483.108 where: short stacking energy: -207.422 Base-Backbone interact. energy: 0.345 local terms energy: -210.333735 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -61.302 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -626.579977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.579977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.579977 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -172.541 Base-Backbone interact. energy: -1.404 local terms energy: -182.127395 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -43.572 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -430.929286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.929286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.929286 (E_RNA) where: Base-Base interactions energy: -253.289 where: short stacking energy: -122.589 Base-Backbone interact. energy: -0.134 local terms energy: -177.506163 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -329.068788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068788 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -108.194 Base-Backbone interact. energy: 1.537 local terms energy: -144.514773 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -11.562 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: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -245.774347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.774347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.774347 (E_RNA) where: Base-Base interactions energy: -112.736 where: short stacking energy: -63.139 Base-Backbone interact. energy: -0.727 local terms energy: -132.311335 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: 4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -870.328272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.328272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.328272 (E_RNA) where: Base-Base interactions energy: -607.719 where: short stacking energy: -253.144 Base-Backbone interact. energy: 2.661 local terms energy: -265.270618 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -844.373969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.373969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.373969 (E_RNA) where: Base-Base interactions energy: -615.081 where: short stacking energy: -259.076 Base-Backbone interact. energy: -0.553 local terms energy: -228.739855 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -67.761 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -842.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.174298 (E_RNA) where: Base-Base interactions energy: -581.432 where: short stacking energy: -250.927 Base-Backbone interact. energy: 0.441 local terms energy: -261.183549 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -746.955312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.955312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.955312 (E_RNA) where: Base-Base interactions energy: -517.824 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.148 local terms energy: -228.983276 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -67.082 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -687.470945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.470945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.470945 (E_RNA) where: Base-Base interactions energy: -472.812 where: short stacking energy: -200.754 Base-Backbone interact. energy: -0.143 local terms energy: -214.515859 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -605.499946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499946 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -184.474 Base-Backbone interact. energy: -0.958 local terms energy: -193.816631 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -612.509056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.509056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.509056 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.006 local terms energy: -185.894833 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.208 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: 392 Temperature: 1.250000 Total energy: -442.582136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.582136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582136 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.275 local terms energy: -170.681557 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -284.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.372792 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -87.074 Base-Backbone interact. energy: -1.828 local terms energy: -147.841231 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -0.248 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: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -299.173690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.173690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.173690 (E_RNA) where: Base-Base interactions energy: -159.334 where: short stacking energy: -88.339 Base-Backbone interact. energy: 0.469 local terms energy: -140.308409 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -6.203 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -873.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.971417 (E_RNA) where: Base-Base interactions energy: -620.718 where: short stacking energy: -251.886 Base-Backbone interact. energy: 2.199 local terms energy: -255.452916 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -845.925444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.925444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.925444 (E_RNA) where: Base-Base interactions energy: -596.043 where: short stacking energy: -253.150 Base-Backbone interact. energy: 1.996 local terms energy: -251.878558 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -826.510394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.510394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.510394 (E_RNA) where: Base-Base interactions energy: -579.465 where: short stacking energy: -245.056 Base-Backbone interact. energy: -2.639 local terms energy: -244.406722 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -69.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -778.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.750831 (E_RNA) where: Base-Base interactions energy: -551.943 where: short stacking energy: -248.517 Base-Backbone interact. energy: 0.361 local terms energy: -227.168456 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -71.716 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -701.529077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.529077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.529077 (E_RNA) where: Base-Base interactions energy: -493.112 where: short stacking energy: -204.158 Base-Backbone interact. energy: -0.278 local terms energy: -208.139114 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -54.847 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -642.797427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.797427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.797427 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.233 local terms energy: -210.261635 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -52.973 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -648.116628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.116628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.116628 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -194.289 Base-Backbone interact. energy: -0.601 local terms energy: -205.071024 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -431.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.283925 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -134.424 Base-Backbone interact. energy: -2.163 local terms energy: -168.701881 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -266.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.916014 (E_RNA) where: Base-Base interactions energy: -114.559 where: short stacking energy: -82.504 Base-Backbone interact. energy: -0.067 local terms energy: -152.289775 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -14.511 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -339.773717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.773717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773717 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -107.178 Base-Backbone interact. energy: 1.201 local terms energy: -135.743642 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -9.108 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: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -849.307211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.307211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.307211 (E_RNA) where: Base-Base interactions energy: -593.537 where: short stacking energy: -244.860 Base-Backbone interact. energy: -0.251 local terms energy: -255.519350 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -73.321 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: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -860.799843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.799843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.799843 (E_RNA) where: Base-Base interactions energy: -617.693 where: short stacking energy: -262.087 Base-Backbone interact. energy: 2.965 local terms energy: -246.071738 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -73.634 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -806.586573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.586573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.586573 (E_RNA) where: Base-Base interactions energy: -565.310 where: short stacking energy: -238.090 Base-Backbone interact. energy: 1.177 local terms energy: -242.453622 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -28.196 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -775.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.745885 (E_RNA) where: Base-Base interactions energy: -538.236 where: short stacking energy: -230.299 Base-Backbone interact. energy: -0.382 local terms energy: -237.127664 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -715.692798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.692798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.692798 (E_RNA) where: Base-Base interactions energy: -487.287 where: short stacking energy: -210.372 Base-Backbone interact. energy: -0.559 local terms energy: -227.846602 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -658.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.119658 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -208.619 Base-Backbone interact. energy: -0.771 local terms energy: -229.375658 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -31.682 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -644.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.081470 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -188.848 Base-Backbone interact. energy: -0.146 local terms energy: -209.355844 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -428.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.603116 (E_RNA) where: Base-Base interactions energy: -276.542 where: short stacking energy: -129.853 Base-Backbone interact. energy: -1.990 local terms energy: -150.070722 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -21.353 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -339.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489181 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -97.865 Base-Backbone interact. energy: -1.336 local terms energy: -157.631310 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -10.844 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: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -216.387418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.387418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.387418 (E_RNA) where: Base-Base interactions energy: -95.599 where: short stacking energy: -66.472 Base-Backbone interact. energy: 1.435 local terms energy: -122.223471 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -11.927 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -855.176688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.176688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.176688 (E_RNA) where: Base-Base interactions energy: -596.093 where: short stacking energy: -260.629 Base-Backbone interact. energy: -0.966 local terms energy: -258.117581 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -78.600 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -856.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.390865 (E_RNA) where: Base-Base interactions energy: -603.838 where: short stacking energy: -251.453 Base-Backbone interact. energy: 0.814 local terms energy: -253.366294 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -816.048349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.048349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.048349 (E_RNA) where: Base-Base interactions energy: -582.946 where: short stacking energy: -235.940 Base-Backbone interact. energy: 0.386 local terms energy: -233.488484 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -59.839 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -767.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.621796 (E_RNA) where: Base-Base interactions energy: -525.952 where: short stacking energy: -243.088 Base-Backbone interact. energy: -0.169 local terms energy: -241.500992 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -37.648 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: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -685.940335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.940335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.940335 (E_RNA) where: Base-Base interactions energy: -470.251 where: short stacking energy: -204.042 Base-Backbone interact. energy: 0.253 local terms energy: -215.941894 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -53.651 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -638.279100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.279100 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -197.887 Base-Backbone interact. energy: 1.208 local terms energy: -205.070377 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -60.062 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -650.386837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.386837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.386837 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.251 local terms energy: -202.418856 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -55.552 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -440.375001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.375001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.375001 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -123.192 Base-Backbone interact. energy: -0.513 local terms energy: -166.465700 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -21.674 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -313.279437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.279437 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -87.455 Base-Backbone interact. energy: 1.436 local terms energy: -166.312604 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -15.100 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -186.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.472089 (E_RNA) where: Base-Base interactions energy: -62.809 where: short stacking energy: -52.080 Base-Backbone interact. energy: 2.238 local terms energy: -125.901094 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -867.403683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.403683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.403683 (E_RNA) where: Base-Base interactions energy: -603.128 where: short stacking energy: -259.411 Base-Backbone interact. energy: -1.138 local terms energy: -263.138085 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -77.369 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -850.595026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.595026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.595026 (E_RNA) where: Base-Base interactions energy: -603.688 where: short stacking energy: -247.864 Base-Backbone interact. energy: -0.604 local terms energy: -246.302956 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -73.122 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -783.897331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.897331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.897331 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.772 local terms energy: -252.725373 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -75.320 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: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -811.120568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.120568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.120568 (E_RNA) where: Base-Base interactions energy: -570.220 where: short stacking energy: -224.104 Base-Backbone interact. energy: -1.539 local terms energy: -239.361179 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -59.022 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -689.221698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.221698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.221698 (E_RNA) where: Base-Base interactions energy: -466.920 where: short stacking energy: -202.119 Base-Backbone interact. energy: 0.045 local terms energy: -222.347182 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -51.967 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -637.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.175755 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -204.127 Base-Backbone interact. energy: -0.271 local terms energy: -215.176288 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -661.905025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.905025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.905025 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -188.013 Base-Backbone interact. energy: -0.946 local terms energy: -214.246731 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -29.336 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -447.375859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.375859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.375859 (E_RNA) where: Base-Base interactions energy: -284.067 where: short stacking energy: -120.308 Base-Backbone interact. energy: 0.202 local terms energy: -163.510797 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -24.621 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -302.553556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.553556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.553556 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -81.997 Base-Backbone interact. energy: -1.209 local terms energy: -137.355234 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -204.459958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.459958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.459958 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.105 local terms energy: -131.650790 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -874.507894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.507894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.507894 (E_RNA) where: Base-Base interactions energy: -606.238 where: short stacking energy: -250.112 Base-Backbone interact. energy: -1.226 local terms energy: -267.043257 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -78.335 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -847.691548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.691548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.691548 (E_RNA) where: Base-Base interactions energy: -599.208 where: short stacking energy: -243.944 Base-Backbone interact. energy: -0.219 local terms energy: -248.264272 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -69.030 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: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -784.781531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.781531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.781531 (E_RNA) where: Base-Base interactions energy: -531.165 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.213 local terms energy: -253.404251 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -75.948 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -801.106772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.106772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.106772 (E_RNA) where: Base-Base interactions energy: -571.822 where: short stacking energy: -228.805 Base-Backbone interact. energy: 2.988 local terms energy: -232.273350 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -60.824 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -696.315344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.315344 (E_RNA) where: Base-Base interactions energy: -465.190 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.801 local terms energy: -230.324443 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -54.047 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -685.261727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.261727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261727 (E_RNA) where: Base-Base interactions energy: -462.856 where: short stacking energy: -200.821 Base-Backbone interact. energy: -0.918 local terms energy: -221.487862 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -604.641282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641282 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.436 local terms energy: -200.099671 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -42.067 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -406.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.578423 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -108.379 Base-Backbone interact. energy: 0.280 local terms energy: -155.361631 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -339.097413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.097413 (E_RNA) where: Base-Base interactions energy: -180.553 where: short stacking energy: -102.901 Base-Backbone interact. energy: -0.062 local terms energy: -158.482434 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -22.404 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -210.016675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.016675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.016675 (E_RNA) where: Base-Base interactions energy: -72.392 where: short stacking energy: -61.121 Base-Backbone interact. energy: -1.774 local terms energy: -135.850712 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -12.694 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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -859.812888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.812888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.812888 (E_RNA) where: Base-Base interactions energy: -589.153 where: short stacking energy: -246.957 Base-Backbone interact. energy: -0.590 local terms energy: -270.069904 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -841.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.359574 (E_RNA) where: Base-Base interactions energy: -603.529 where: short stacking energy: -244.276 Base-Backbone interact. energy: -0.947 local terms energy: -236.883108 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -33.382 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: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -798.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.043772 (E_RNA) where: Base-Base interactions energy: -568.326 where: short stacking energy: -227.201 Base-Backbone interact. energy: -0.973 local terms energy: -228.744813 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -60.914 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -755.124290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.124290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.124290 (E_RNA) where: Base-Base interactions energy: -509.989 where: short stacking energy: -213.913 Base-Backbone interact. energy: -2.137 local terms energy: -242.999261 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -30.372 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -690.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.476890 (E_RNA) where: Base-Base interactions energy: -475.140 where: short stacking energy: -202.648 Base-Backbone interact. energy: -2.247 local terms energy: -213.089923 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -665.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.016142 (E_RNA) where: Base-Base interactions energy: -457.898 where: short stacking energy: -196.964 Base-Backbone interact. energy: -2.719 local terms energy: -204.399781 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -613.904426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.904426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904426 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -182.359 Base-Backbone interact. energy: 0.978 local terms energy: -209.505076 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -387.106036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.106036 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -111.614 Base-Backbone interact. energy: -2.043 local terms energy: -168.148496 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -342.838522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838522 (E_RNA) where: Base-Base interactions energy: -185.018 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.130 local terms energy: -157.689722 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -207.298944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.298944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.298944 (E_RNA) where: Base-Base interactions energy: -91.182 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.829 local terms energy: -115.288490 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -2.323 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -865.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.886886 (E_RNA) where: Base-Base interactions energy: -606.081 where: short stacking energy: -263.820 Base-Backbone interact. energy: -0.763 local terms energy: -259.042798 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -82.697 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -834.545486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.545486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.545486 (E_RNA) where: Base-Base interactions energy: -594.156 where: short stacking energy: -250.132 Base-Backbone interact. energy: -1.560 local terms energy: -238.830135 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -801.888902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.888902 (E_RNA) where: Base-Base interactions energy: -565.599 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.144 local terms energy: -236.146269 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -749.113719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.113719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.113719 (E_RNA) where: Base-Base interactions energy: -508.306 where: short stacking energy: -229.800 Base-Backbone interact. energy: -0.222 local terms energy: -240.585187 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -64.036 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -714.058454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.058454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.058454 (E_RNA) where: Base-Base interactions energy: -484.116 where: short stacking energy: -209.620 Base-Backbone interact. energy: 0.947 local terms energy: -230.888909 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -59.039 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: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -666.445922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.445922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.445922 (E_RNA) where: Base-Base interactions energy: -456.642 where: short stacking energy: -182.464 Base-Backbone interact. energy: 0.095 local terms energy: -209.898562 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -620.107436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.107436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.107436 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -196.766 Base-Backbone interact. energy: 0.047 local terms energy: -205.611265 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -51.901 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -349.223431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.223431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.223431 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.927 local terms energy: -155.879289 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -403.036747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.036747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036747 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.965 local terms energy: -157.920351 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -16.803 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -190.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.895103 (E_RNA) where: Base-Base interactions energy: -78.280 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.674 local terms energy: -111.941328 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -3.189 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -872.155734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.155734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.155734 (E_RNA) where: Base-Base interactions energy: -603.076 where: short stacking energy: -258.519 Base-Backbone interact. energy: -0.621 local terms energy: -268.458652 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -853.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.680575 (E_RNA) where: Base-Base interactions energy: -594.788 where: short stacking energy: -238.434 Base-Backbone interact. energy: 0.919 local terms energy: -259.810906 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -73.468 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -817.887076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.887076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.887076 (E_RNA) where: Base-Base interactions energy: -580.982 where: short stacking energy: -242.205 Base-Backbone interact. energy: -0.315 local terms energy: -236.589782 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -63.189 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: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -758.258193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.258193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.258193 (E_RNA) where: Base-Base interactions energy: -525.518 where: short stacking energy: -227.702 Base-Backbone interact. energy: 0.987 local terms energy: -233.727603 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -65.513 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -708.809174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.809174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.809174 (E_RNA) where: Base-Base interactions energy: -478.066 where: short stacking energy: -203.542 Base-Backbone interact. energy: -0.468 local terms energy: -230.275257 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -670.967006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.967006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.967006 (E_RNA) where: Base-Base interactions energy: -460.466 where: short stacking energy: -179.855 Base-Backbone interact. energy: 1.950 local terms energy: -212.451078 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -600.721510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721510 (E_RNA) where: Base-Base interactions energy: -398.760 where: short stacking energy: -187.225 Base-Backbone interact. energy: -0.927 local terms energy: -201.034523 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -36.615 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -408.207909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.207909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.207909 (E_RNA) where: Base-Base interactions energy: -234.151 where: short stacking energy: -120.291 Base-Backbone interact. energy: -1.095 local terms energy: -172.961917 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -33.141 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -409.271570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.271570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.271570 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -126.754 Base-Backbone interact. energy: 0.093 local terms energy: -178.106005 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -30.994 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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -204.556236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.556236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.556236 (E_RNA) where: Base-Base interactions energy: -61.195 where: short stacking energy: -51.286 Base-Backbone interact. energy: 0.350 local terms energy: -143.711852 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -1.125 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -847.323413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.323413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.323413 (E_RNA) where: Base-Base interactions energy: -585.449 where: short stacking energy: -255.290 Base-Backbone interact. energy: -0.118 local terms energy: -261.755810 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -816.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.860178 (E_RNA) where: Base-Base interactions energy: -557.040 where: short stacking energy: -224.712 Base-Backbone interact. energy: -1.036 local terms energy: -258.784955 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -39.581 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: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -810.764005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.764005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.764005 (E_RNA) where: Base-Base interactions energy: -564.108 where: short stacking energy: -217.697 Base-Backbone interact. energy: -1.186 local terms energy: -245.469942 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -781.993149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.993149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.993149 (E_RNA) where: Base-Base interactions energy: -535.634 where: short stacking energy: -236.493 Base-Backbone interact. energy: -1.345 local terms energy: -245.013894 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -72.197 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -700.650641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.650641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650641 (E_RNA) where: Base-Base interactions energy: -473.020 where: short stacking energy: -208.060 Base-Backbone interact. energy: -0.609 local terms energy: -227.021509 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -61.800 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -679.151955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.151955 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -206.732 Base-Backbone interact. energy: -1.855 local terms energy: -199.977816 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -55.155 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -585.147328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.147328 (E_RNA) where: Base-Base interactions energy: -382.275 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.537 local terms energy: -202.335189 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -47.731 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: 401 Temperature: 1.250000 Total energy: -430.987576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.987576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987576 (E_RNA) where: Base-Base interactions energy: -261.267 where: short stacking energy: -132.003 Base-Backbone interact. energy: -0.595 local terms energy: -169.125682 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -26.653 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -390.939927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939927 (E_RNA) where: Base-Base interactions energy: -232.290 where: short stacking energy: -117.427 Base-Backbone interact. energy: -1.235 local terms energy: -157.415133 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -18.841 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -202.970426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.970426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.970426 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -78.896 Base-Backbone interact. energy: 0.714 local terms energy: -118.864463 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -867.782628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.782628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.782628 (E_RNA) where: Base-Base interactions energy: -601.884 where: short stacking energy: -249.112 Base-Backbone interact. energy: -1.070 local terms energy: -264.828164 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -83.409 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -833.300110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.300110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.300110 (E_RNA) where: Base-Base interactions energy: -581.875 where: short stacking energy: -234.753 Base-Backbone interact. energy: -1.602 local terms energy: -249.822958 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -64.170 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -811.140332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.140332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.140332 (E_RNA) where: Base-Base interactions energy: -552.969 where: short stacking energy: -226.199 Base-Backbone interact. energy: -1.832 local terms energy: -256.339506 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -68.828 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -778.528567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.528567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.528567 (E_RNA) where: Base-Base interactions energy: -534.199 where: short stacking energy: -236.688 Base-Backbone interact. energy: -0.091 local terms energy: -244.238614 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -686.234329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.234329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.234329 (E_RNA) where: Base-Base interactions energy: -460.291 where: short stacking energy: -195.600 Base-Backbone interact. energy: -0.558 local terms energy: -225.385689 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -675.130724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.130724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.130724 (E_RNA) where: Base-Base interactions energy: -476.303 where: short stacking energy: -202.232 Base-Backbone interact. energy: -1.091 local terms energy: -197.736478 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -54.971 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: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -602.377385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377385 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -188.674 Base-Backbone interact. energy: 1.464 local terms energy: -211.962114 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -50.261 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -420.564409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.564409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.564409 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -138.742 Base-Backbone interact. energy: -2.187 local terms energy: -145.129053 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -25.121 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: 402 Temperature: 1.300000 Total energy: -386.252930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252930 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -112.159 Base-Backbone interact. energy: -0.599 local terms energy: -144.505875 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -16.303 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -214.928339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.928339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.928339 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -78.285 Base-Backbone interact. energy: -1.492 local terms energy: -125.247876 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: 0.978 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -851.674465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.674465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.674465 (E_RNA) where: Base-Base interactions energy: -597.961 where: short stacking energy: -242.768 Base-Backbone interact. energy: -0.607 local terms energy: -253.107360 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -818.077917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.077917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.077917 (E_RNA) where: Base-Base interactions energy: -564.237 where: short stacking energy: -229.232 Base-Backbone interact. energy: -1.668 local terms energy: -252.173325 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -59.385 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: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -823.400729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.400729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.400729 (E_RNA) where: Base-Base interactions energy: -584.257 where: short stacking energy: -222.461 Base-Backbone interact. energy: -0.626 local terms energy: -238.517418 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -71.413 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -757.046026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.046026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.046026 (E_RNA) where: Base-Base interactions energy: -523.637 where: short stacking energy: -230.010 Base-Backbone interact. energy: -0.842 local terms energy: -232.567186 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -696.177526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.177526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.177526 (E_RNA) where: Base-Base interactions energy: -466.835 where: short stacking energy: -203.171 Base-Backbone interact. energy: 0.340 local terms energy: -229.682750 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -61.079 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -701.429990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.429990 (E_RNA) where: Base-Base interactions energy: -481.108 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.189 local terms energy: -220.132681 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -28.884 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: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -598.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523724 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -176.350 Base-Backbone interact. energy: -0.443 local terms energy: -196.764118 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -416.363983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.363983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.363983 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.204 local terms energy: -169.072834 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -22.853 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: 403 Temperature: 1.300000 Total energy: -434.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.957068 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.788 local terms energy: -169.784672 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -194.614330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614330 (E_RNA) where: Base-Base interactions energy: -58.363 where: short stacking energy: -53.387 Base-Backbone interact. energy: -1.928 local terms energy: -134.323378 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: 15.543 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -837.532658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.532658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.532658 (E_RNA) where: Base-Base interactions energy: -586.230 where: short stacking energy: -245.932 Base-Backbone interact. energy: -1.081 local terms energy: -250.221673 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -832.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.230896 (E_RNA) where: Base-Base interactions energy: -575.170 where: short stacking energy: -239.353 Base-Backbone interact. energy: -1.176 local terms energy: -255.884875 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -76.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -830.873523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.873523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.873523 (E_RNA) where: Base-Base interactions energy: -575.555 where: short stacking energy: -229.757 Base-Backbone interact. energy: -0.350 local terms energy: -254.968792 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -73.058 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -788.867127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.867127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.867127 (E_RNA) where: Base-Base interactions energy: -539.887 where: short stacking energy: -237.247 Base-Backbone interact. energy: 0.454 local terms energy: -249.434571 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -704.770160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.770160 (E_RNA) where: Base-Base interactions energy: -486.629 where: short stacking energy: -212.458 Base-Backbone interact. energy: 0.342 local terms energy: -218.482887 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -689.156296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.156296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.156296 (E_RNA) where: Base-Base interactions energy: -476.004 where: short stacking energy: -207.608 Base-Backbone interact. energy: 3.053 local terms energy: -216.205249 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -58.731 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: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -588.644012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.644012 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -174.517 Base-Backbone interact. energy: 0.791 local terms energy: -195.737929 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -48.554 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -386.230570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.230570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.230570 (E_RNA) where: Base-Base interactions energy: -226.284 where: short stacking energy: -118.130 Base-Backbone interact. energy: 1.144 local terms energy: -161.090434 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -15.710 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: 404 Temperature: 1.300000 Total energy: -412.795848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.795848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.795848 (E_RNA) where: Base-Base interactions energy: -238.411 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.341 local terms energy: -174.043710 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -30.879 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -195.268323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.268323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.268323 (E_RNA) where: Base-Base interactions energy: -69.422 where: short stacking energy: -62.435 Base-Backbone interact. energy: -0.845 local terms energy: -125.000837 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: 13.938 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -840.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.997946 (E_RNA) where: Base-Base interactions energy: -592.188 where: short stacking energy: -245.296 Base-Backbone interact. energy: 1.380 local terms energy: -250.189935 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -835.456128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.456128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.456128 (E_RNA) where: Base-Base interactions energy: -587.872 where: short stacking energy: -252.325 Base-Backbone interact. energy: -0.221 local terms energy: -247.362972 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -799.136388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.136388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.136388 (E_RNA) where: Base-Base interactions energy: -566.813 where: short stacking energy: -237.697 Base-Backbone interact. energy: 5.642 local terms energy: -237.964675 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -753.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.786116 (E_RNA) where: Base-Base interactions energy: -514.897 where: short stacking energy: -226.490 Base-Backbone interact. energy: -0.269 local terms energy: -238.620322 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -65.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -695.118334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.118334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.118334 (E_RNA) where: Base-Base interactions energy: -485.660 where: short stacking energy: -208.499 Base-Backbone interact. energy: -1.443 local terms energy: -208.015103 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -43.601 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -687.331801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.331801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.331801 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -196.843 Base-Backbone interact. energy: 0.734 local terms energy: -216.501356 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -54.676 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -589.441867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441867 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -180.864 Base-Backbone interact. energy: -1.693 local terms energy: -179.221036 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -33.752 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -428.848199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848199 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -130.067 Base-Backbone interact. energy: -1.173 local terms energy: -166.263701 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -20.919 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -384.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934763 (E_RNA) where: Base-Base interactions energy: -232.063 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.972 local terms energy: -151.899232 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -218.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017735 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -64.797 Base-Backbone interact. energy: 0.604 local terms energy: -148.003899 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -857.734157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.734157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.734157 (E_RNA) where: Base-Base interactions energy: -605.015 where: short stacking energy: -253.087 Base-Backbone interact. energy: -0.431 local terms energy: -252.288489 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -73.721 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -836.843973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.843973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.843973 (E_RNA) where: Base-Base interactions energy: -595.311 where: short stacking energy: -238.028 Base-Backbone interact. energy: -1.349 local terms energy: -240.183421 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -71.439 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -807.956778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.956778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.956778 (E_RNA) where: Base-Base interactions energy: -562.869 where: short stacking energy: -228.255 Base-Backbone interact. energy: 0.782 local terms energy: -245.869885 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -770.689803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.689803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.689803 (E_RNA) where: Base-Base interactions energy: -535.324 where: short stacking energy: -228.069 Base-Backbone interact. energy: -1.030 local terms energy: -234.335999 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -69.984 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: 406 Temperature: 1.100000 Total energy: -690.004638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.004638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.004638 (E_RNA) where: Base-Base interactions energy: -473.600 where: short stacking energy: -187.412 Base-Backbone interact. energy: -0.885 local terms energy: -215.519499 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -49.971 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -654.970507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.970507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.970507 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.420 local terms energy: -210.402261 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -45.120 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: 406 Temperature: 1.200000 Total energy: -631.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.966392 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -194.745 Base-Backbone interact. energy: 2.400 local terms energy: -202.262654 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -52.023 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -441.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654961 (E_RNA) where: Base-Base interactions energy: -280.323 where: short stacking energy: -117.910 Base-Backbone interact. energy: -1.013 local terms energy: -160.319118 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -410.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.994418 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -126.076 Base-Backbone interact. energy: 1.708 local terms energy: -165.823941 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -25.838 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -207.027985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.027985 (E_RNA) where: Base-Base interactions energy: -78.405 where: short stacking energy: -65.857 Base-Backbone interact. energy: -1.996 local terms energy: -126.627027 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -852.390743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.390743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.390743 (E_RNA) where: Base-Base interactions energy: -599.861 where: short stacking energy: -247.179 Base-Backbone interact. energy: -0.338 local terms energy: -252.191332 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -69.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -817.866876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.866876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.866876 (E_RNA) where: Base-Base interactions energy: -552.233 where: short stacking energy: -241.235 Base-Backbone interact. energy: -0.412 local terms energy: -265.221818 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -73.932 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -827.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.783782 (E_RNA) where: Base-Base interactions energy: -585.972 where: short stacking energy: -241.157 Base-Backbone interact. energy: -0.189 local terms energy: -241.623128 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -751.354966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.354966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.354966 (E_RNA) where: Base-Base interactions energy: -519.414 where: short stacking energy: -222.741 Base-Backbone interact. energy: -1.832 local terms energy: -230.109695 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -725.803177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.803177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.803177 (E_RNA) where: Base-Base interactions energy: -499.010 where: short stacking energy: -218.147 Base-Backbone interact. energy: -0.732 local terms energy: -226.061279 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -66.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -648.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.583446 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -194.005 Base-Backbone interact. energy: 0.148 local terms energy: -222.667837 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -644.156056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.156056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.156056 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -175.965 Base-Backbone interact. energy: 0.969 local terms energy: -207.288445 where: bonds (distance) C4'-P energy: -49.003 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -37.487 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -416.955901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.955901 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -140.017 Base-Backbone interact. energy: -1.051 local terms energy: -171.014687 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -28.116 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -385.809680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.809680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.809680 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.828 local terms energy: -160.929545 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -23.116 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -197.423313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.423313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.423313 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -50.088 Base-Backbone interact. energy: -0.852 local terms energy: -131.880678 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -858.522749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.522749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.522749 (E_RNA) where: Base-Base interactions energy: -611.028 where: short stacking energy: -247.937 Base-Backbone interact. energy: 0.037 local terms energy: -247.531834 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -70.879 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -830.707872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.707872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.707872 (E_RNA) where: Base-Base interactions energy: -570.057 where: short stacking energy: -257.023 Base-Backbone interact. energy: -0.969 local terms energy: -259.682512 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -77.718 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -803.505676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.505676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.505676 (E_RNA) where: Base-Base interactions energy: -561.507 where: short stacking energy: -224.447 Base-Backbone interact. energy: -0.868 local terms energy: -241.129949 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -65.178 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -748.829427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.829427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829427 (E_RNA) where: Base-Base interactions energy: -530.082 where: short stacking energy: -227.010 Base-Backbone interact. energy: -0.317 local terms energy: -218.429972 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -63.579 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -697.704641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.704641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.704641 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -209.696 Base-Backbone interact. energy: -0.688 local terms energy: -225.328291 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -56.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -637.711555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.711555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.711555 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -198.968 Base-Backbone interact. energy: -1.372 local terms energy: -208.692036 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -636.151965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.151965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151965 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -177.502 Base-Backbone interact. energy: -0.229 local terms energy: -196.486429 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.144 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -430.950224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.950224 (E_RNA) where: Base-Base interactions energy: -256.402 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.194 local terms energy: -174.742102 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -35.985 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -383.902332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.902332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.902332 (E_RNA) where: Base-Base interactions energy: -220.674 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.205 local terms energy: -163.023466 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -15.236 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -243.761429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.761429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.761429 (E_RNA) where: Base-Base interactions energy: -114.346 where: short stacking energy: -66.308 Base-Backbone interact. energy: 3.327 local terms energy: -132.742592 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: 9.509 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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -858.722454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.722454 (E_RNA) where: Base-Base interactions energy: -608.886 where: short stacking energy: -250.808 Base-Backbone interact. energy: -0.747 local terms energy: -249.090141 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -836.327847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.327847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.327847 (E_RNA) where: Base-Base interactions energy: -595.161 where: short stacking energy: -243.831 Base-Backbone interact. energy: -0.683 local terms energy: -240.484079 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -62.374 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: 409 Temperature: 1.000000 Total energy: -793.421216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.421216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.421216 (E_RNA) where: Base-Base interactions energy: -552.588 where: short stacking energy: -257.748 Base-Backbone interact. energy: -0.348 local terms energy: -240.484978 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -33.680 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: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -763.684191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.684191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.684191 (E_RNA) where: Base-Base interactions energy: -530.339 where: short stacking energy: -222.431 Base-Backbone interact. energy: -0.618 local terms energy: -232.727545 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -30.011 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -691.828204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.828204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.828204 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -214.689 Base-Backbone interact. energy: -1.395 local terms energy: -217.928704 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -669.337029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.337029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.337029 (E_RNA) where: Base-Base interactions energy: -462.932 where: short stacking energy: -194.667 Base-Backbone interact. energy: -1.247 local terms energy: -205.157482 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -40.373 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -613.320945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.320945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320945 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -187.445 Base-Backbone interact. energy: -0.278 local terms energy: -209.434576 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -406.629451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.629451 (E_RNA) where: Base-Base interactions energy: -230.390 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.816 local terms energy: -175.423543 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -22.259 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: 409 Temperature: 1.300000 Total energy: -416.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.196790 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.523 local terms energy: -172.999206 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -252.685707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.685707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.685707 (E_RNA) where: Base-Base interactions energy: -114.486 where: short stacking energy: -66.554 Base-Backbone interact. energy: 0.538 local terms energy: -138.737511 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -0.849 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -861.197621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.197621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.197621 (E_RNA) where: Base-Base interactions energy: -611.610 where: short stacking energy: -253.762 Base-Backbone interact. energy: -0.434 local terms energy: -249.153874 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -33.181 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: 410 Temperature: 0.950000 Total energy: -836.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.476045 (E_RNA) where: Base-Base interactions energy: -595.776 where: short stacking energy: -241.982 Base-Backbone interact. energy: -0.622 local terms energy: -240.078180 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -763.649013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.649013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.649013 (E_RNA) where: Base-Base interactions energy: -531.093 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.760 local terms energy: -231.796603 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -70.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -756.500676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.500676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.500676 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -228.035 Base-Backbone interact. energy: -0.096 local terms energy: -234.749477 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -713.858799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.858799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.858799 (E_RNA) where: Base-Base interactions energy: -488.425 where: short stacking energy: -202.689 Base-Backbone interact. energy: -0.790 local terms energy: -224.643520 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -644.826897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.826897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.826897 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -190.240 Base-Backbone interact. energy: -0.972 local terms energy: -215.389545 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -54.698 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -605.370004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370004 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.531 local terms energy: -190.956875 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -44.799 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -422.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.399879 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -112.318 Base-Backbone interact. energy: 0.863 local terms energy: -182.088949 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -424.218734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.218734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.218734 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -122.296 Base-Backbone interact. energy: 0.728 local terms energy: -177.954324 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -26.944 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -212.433450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.433450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433450 (E_RNA) where: Base-Base interactions energy: -59.336 where: short stacking energy: -56.827 Base-Backbone interact. energy: 0.782 local terms energy: -153.880125 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -7.712 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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -872.867377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.867377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.867377 (E_RNA) where: Base-Base interactions energy: -615.358 where: short stacking energy: -266.276 Base-Backbone interact. energy: -1.253 local terms energy: -256.256550 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -73.946 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -792.570413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.570413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.570413 (E_RNA) where: Base-Base interactions energy: -539.739 where: short stacking energy: -231.808 Base-Backbone interact. energy: -0.203 local terms energy: -252.628053 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -67.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -808.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.813406 (E_RNA) where: Base-Base interactions energy: -570.494 where: short stacking energy: -217.875 Base-Backbone interact. energy: -1.987 local terms energy: -236.332788 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -54.675 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -761.193061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.193061 (E_RNA) where: Base-Base interactions energy: -521.699 where: short stacking energy: -210.964 Base-Backbone interact. energy: -0.183 local terms energy: -239.311550 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -66.649 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: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -720.232919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.232919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.232919 (E_RNA) where: Base-Base interactions energy: -495.386 where: short stacking energy: -212.602 Base-Backbone interact. energy: -0.335 local terms energy: -224.512112 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -28.329 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -680.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.733142 (E_RNA) where: Base-Base interactions energy: -464.906 where: short stacking energy: -202.500 Base-Backbone interact. energy: -0.229 local terms energy: -215.597534 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -56.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -579.622526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.622526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622526 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -164.807 Base-Backbone interact. energy: -1.795 local terms energy: -191.893519 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -43.454 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: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -422.151179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.151179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.151179 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.263 local terms energy: -166.066023 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -26.596 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -391.164602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.164602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.164602 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -111.124 Base-Backbone interact. energy: -2.053 local terms energy: -151.502338 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -13.399 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -226.758536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.758536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.758536 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -67.287 Base-Backbone interact. energy: -0.043 local terms energy: -155.944042 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.093 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -869.703651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.703651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.703651 (E_RNA) where: Base-Base interactions energy: -617.370 where: short stacking energy: -251.658 Base-Backbone interact. energy: -2.684 local terms energy: -249.649797 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -73.251 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -778.461866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.461866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.461866 (E_RNA) where: Base-Base interactions energy: -550.738 where: short stacking energy: -244.897 Base-Backbone interact. energy: -1.031 local terms energy: -226.692772 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -804.545282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.545282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.545282 (E_RNA) where: Base-Base interactions energy: -573.980 where: short stacking energy: -236.869 Base-Backbone interact. energy: -2.757 local terms energy: -227.808471 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -68.350 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -770.345594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.345594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.345594 (E_RNA) where: Base-Base interactions energy: -535.934 where: short stacking energy: -217.800 Base-Backbone interact. energy: -0.193 local terms energy: -234.218061 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -707.732245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.732245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732245 (E_RNA) where: Base-Base interactions energy: -495.749 where: short stacking energy: -198.741 Base-Backbone interact. energy: 1.201 local terms energy: -213.184828 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -53.295 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -679.764720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.764720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.764720 (E_RNA) where: Base-Base interactions energy: -476.747 where: short stacking energy: -192.931 Base-Backbone interact. energy: 0.183 local terms energy: -203.200738 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -623.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.214510 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -197.539 Base-Backbone interact. energy: 1.719 local terms energy: -203.779259 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -439.097462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.097462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.097462 (E_RNA) where: Base-Base interactions energy: -275.968 where: short stacking energy: -144.307 Base-Backbone interact. energy: -1.762 local terms energy: -161.367147 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -406.420195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.420195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.420195 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.751 local terms energy: -175.361380 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -223.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.514551 (E_RNA) where: Base-Base interactions energy: -96.977 where: short stacking energy: -88.675 Base-Backbone interact. energy: 1.132 local terms energy: -127.669942 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.112 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -881.801194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.801194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.801194 (E_RNA) where: Base-Base interactions energy: -616.974 where: short stacking energy: -257.890 Base-Backbone interact. energy: 1.703 local terms energy: -266.530610 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -74.868 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -846.439861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.439861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.439861 (E_RNA) where: Base-Base interactions energy: -604.069 where: short stacking energy: -245.764 Base-Backbone interact. energy: -1.741 local terms energy: -240.630151 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -66.571 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -768.538773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.538773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.538773 (E_RNA) where: Base-Base interactions energy: -527.064 where: short stacking energy: -234.007 Base-Backbone interact. energy: -1.196 local terms energy: -240.278791 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -63.439 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -749.207598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.207598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207598 (E_RNA) where: Base-Base interactions energy: -519.776 where: short stacking energy: -196.210 Base-Backbone interact. energy: -0.846 local terms energy: -228.584972 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -60.707 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -733.137206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.137206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.137206 (E_RNA) where: Base-Base interactions energy: -509.298 where: short stacking energy: -238.002 Base-Backbone interact. energy: -0.388 local terms energy: -223.451306 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -67.709 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -674.498025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.498025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.498025 (E_RNA) where: Base-Base interactions energy: -459.711 where: short stacking energy: -189.926 Base-Backbone interact. energy: 0.371 local terms energy: -215.157647 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -56.195 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: 413 Temperature: 1.200000 Total energy: -594.271724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271724 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -183.614 Base-Backbone interact. energy: 1.143 local terms energy: -191.674886 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -439.143448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.143448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.143448 (E_RNA) where: Base-Base interactions energy: -268.346 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.421 local terms energy: -170.376657 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -414.409902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.409902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.409902 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -123.878 Base-Backbone interact. energy: -1.200 local terms energy: -167.700326 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -222.917802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.917802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.917802 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.521 local terms energy: -128.348686 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -860.560731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.560731 (E_RNA) where: Base-Base interactions energy: -611.686 where: short stacking energy: -247.016 Base-Backbone interact. energy: -0.261 local terms energy: -248.613506 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -36.933 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -864.296338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.296338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.296338 (E_RNA) where: Base-Base interactions energy: -610.766 where: short stacking energy: -268.986 Base-Backbone interact. energy: -1.362 local terms energy: -252.168877 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -761.670416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.670416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.670416 (E_RNA) where: Base-Base interactions energy: -521.788 where: short stacking energy: -228.469 Base-Backbone interact. energy: 1.597 local terms energy: -241.479617 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -64.188 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: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -757.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.404023 (E_RNA) where: Base-Base interactions energy: -528.133 where: short stacking energy: -223.849 Base-Backbone interact. energy: -0.715 local terms energy: -228.555886 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -56.976 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -714.140002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.140002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.140002 (E_RNA) where: Base-Base interactions energy: -493.478 where: short stacking energy: -209.751 Base-Backbone interact. energy: -0.486 local terms energy: -220.175851 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -54.755 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -678.671219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.671219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671219 (E_RNA) where: Base-Base interactions energy: -476.677 where: short stacking energy: -185.117 Base-Backbone interact. energy: 0.974 local terms energy: -202.967974 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -56.936 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -585.889662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889662 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -179.059 Base-Backbone interact. energy: 0.478 local terms energy: -187.877052 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -426.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.839517 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.134 local terms energy: -175.603985 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -420.749419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.749419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.749419 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -107.965 Base-Backbone interact. energy: 2.041 local terms energy: -171.403599 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -199.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.757937 (E_RNA) where: Base-Base interactions energy: -80.864 where: short stacking energy: -77.411 Base-Backbone interact. energy: 2.393 local terms energy: -121.286456 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -849.326661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.326661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.326661 (E_RNA) where: Base-Base interactions energy: -597.237 where: short stacking energy: -239.778 Base-Backbone interact. energy: 0.206 local terms energy: -252.295970 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -873.818028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.818028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.818028 (E_RNA) where: Base-Base interactions energy: -624.311 where: short stacking energy: -264.164 Base-Backbone interact. energy: -0.707 local terms energy: -248.800806 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -77.190 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -751.187435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.187435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.187435 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -209.978 Base-Backbone interact. energy: -0.063 local terms energy: -254.440083 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -771.087533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.087533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.087533 (E_RNA) where: Base-Base interactions energy: -527.501 where: short stacking energy: -224.403 Base-Backbone interact. energy: -0.737 local terms energy: -242.849454 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -34.948 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -724.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.865432 (E_RNA) where: Base-Base interactions energy: -502.211 where: short stacking energy: -218.556 Base-Backbone interact. energy: 0.783 local terms energy: -223.437840 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -60.497 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -679.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.570831 (E_RNA) where: Base-Base interactions energy: -477.496 where: short stacking energy: -210.933 Base-Backbone interact. energy: 0.619 local terms energy: -202.693846 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -53.476 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -521.333219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.333219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.333219 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -145.700 Base-Backbone interact. energy: -1.093 local terms energy: -181.356760 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -33.247 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -440.915706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.915706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.915706 (E_RNA) where: Base-Base interactions energy: -283.516 where: short stacking energy: -148.974 Base-Backbone interact. energy: -2.291 local terms energy: -155.108885 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -21.180 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -409.800323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.800323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.800323 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -112.274 Base-Backbone interact. energy: -2.179 local terms energy: -162.290991 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -10.267 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -217.545513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.545513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545513 (E_RNA) where: Base-Base interactions energy: -86.102 where: short stacking energy: -77.582 Base-Backbone interact. energy: 0.101 local terms energy: -131.544342 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.953 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -870.970522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.970522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.970522 (E_RNA) where: Base-Base interactions energy: -621.322 where: short stacking energy: -256.961 Base-Backbone interact. energy: 5.372 local terms energy: -255.020071 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -28.327 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -842.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.498226 (E_RNA) where: Base-Base interactions energy: -596.605 where: short stacking energy: -242.880 Base-Backbone interact. energy: -2.628 local terms energy: -243.264651 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -62.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -774.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.693677 (E_RNA) where: Base-Base interactions energy: -554.805 where: short stacking energy: -229.530 Base-Backbone interact. energy: 0.664 local terms energy: -220.552010 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -64.552 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -741.427948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.427948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.427948 (E_RNA) where: Base-Base interactions energy: -499.418 where: short stacking energy: -203.166 Base-Backbone interact. energy: 1.727 local terms energy: -243.737233 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -64.581 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -710.628725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.628725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628725 (E_RNA) where: Base-Base interactions energy: -489.213 where: short stacking energy: -211.993 Base-Backbone interact. energy: 2.163 local terms energy: -223.578406 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -58.599 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: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -694.938800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.938800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.938800 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -193.314 Base-Backbone interact. energy: -2.172 local terms energy: -219.921708 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -52.910 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -579.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115331 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -168.296 Base-Backbone interact. energy: -1.384 local terms energy: -166.502863 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -412.236388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.236388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.236388 (E_RNA) where: Base-Base interactions energy: -239.235 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.100 local terms energy: -172.901284 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -28.671 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -264.019598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.019598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.019598 (E_RNA) where: Base-Base interactions energy: -128.657 where: short stacking energy: -80.659 Base-Backbone interact. energy: -1.568 local terms energy: -133.793769 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -381.648764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.648764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.648764 (E_RNA) where: Base-Base interactions energy: -214.922 where: short stacking energy: -90.036 Base-Backbone interact. energy: -2.317 local terms energy: -164.410083 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.537 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -858.715357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.715357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.715357 (E_RNA) where: Base-Base interactions energy: -613.185 where: short stacking energy: -252.552 Base-Backbone interact. energy: -0.891 local terms energy: -244.640268 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -71.764 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: 417 Temperature: 0.950000 Total energy: -847.881148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.881148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.881148 (E_RNA) where: Base-Base interactions energy: -603.423 where: short stacking energy: -242.603 Base-Backbone interact. energy: -1.042 local terms energy: -243.416063 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -786.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.544598 (E_RNA) where: Base-Base interactions energy: -552.057 where: short stacking energy: -241.879 Base-Backbone interact. energy: -0.994 local terms energy: -233.494071 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -737.904362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.904362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.904362 (E_RNA) where: Base-Base interactions energy: -495.231 where: short stacking energy: -227.150 Base-Backbone interact. energy: -0.314 local terms energy: -242.359339 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -63.439 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: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -714.655188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.655188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.655188 (E_RNA) where: Base-Base interactions energy: -491.338 where: short stacking energy: -197.268 Base-Backbone interact. energy: -1.404 local terms energy: -221.913474 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -689.600269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.600269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.600269 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -207.372 Base-Backbone interact. energy: -0.681 local terms energy: -207.168898 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -54.816 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -598.545482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545482 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -185.699 Base-Backbone interact. energy: -1.202 local terms energy: -194.584176 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -431.767831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.767831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.767831 (E_RNA) where: Base-Base interactions energy: -282.160 where: short stacking energy: -138.790 Base-Backbone interact. energy: -1.500 local terms energy: -148.107131 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -237.488731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488731 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.706 local terms energy: -151.977916 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: 8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -362.596543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.596543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.596543 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -92.443 Base-Backbone interact. energy: 1.050 local terms energy: -154.556154 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -12.808 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -860.657038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.657038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.657038 (E_RNA) where: Base-Base interactions energy: -603.974 where: short stacking energy: -242.127 Base-Backbone interact. energy: 1.371 local terms energy: -258.053171 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -61.499 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -840.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.310066 (E_RNA) where: Base-Base interactions energy: -584.019 where: short stacking energy: -231.153 Base-Backbone interact. energy: 0.353 local terms energy: -256.644586 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -36.088 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -775.142987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.142987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.142987 (E_RNA) where: Base-Base interactions energy: -532.135 where: short stacking energy: -231.214 Base-Backbone interact. energy: 0.729 local terms energy: -243.737604 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -66.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -735.368180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.368180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.368180 (E_RNA) where: Base-Base interactions energy: -507.175 where: short stacking energy: -217.445 Base-Backbone interact. energy: -0.448 local terms energy: -227.745423 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -59.568 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -728.164080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.164080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.164080 (E_RNA) where: Base-Base interactions energy: -522.810 where: short stacking energy: -219.520 Base-Backbone interact. energy: -1.229 local terms energy: -204.125549 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -696.155636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.155636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.155636 (E_RNA) where: Base-Base interactions energy: -469.907 where: short stacking energy: -212.124 Base-Backbone interact. energy: 3.490 local terms energy: -229.738522 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -61.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -577.265416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265416 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -168.035 Base-Backbone interact. energy: -1.142 local terms energy: -179.062859 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -439.444807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444807 (E_RNA) where: Base-Base interactions energy: -278.131 where: short stacking energy: -142.939 Base-Backbone interact. energy: 0.170 local terms energy: -161.484055 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -420.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626601 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.607 local terms energy: -163.016404 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -26.539 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -207.901361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901361 (E_RNA) where: Base-Base interactions energy: -88.895 where: short stacking energy: -60.733 Base-Backbone interact. energy: -0.173 local terms energy: -118.833340 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: 15.432 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -857.913424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.913424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.913424 (E_RNA) where: Base-Base interactions energy: -604.633 where: short stacking energy: -245.727 Base-Backbone interact. energy: -0.891 local terms energy: -252.388852 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -63.487 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -849.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.965905 (E_RNA) where: Base-Base interactions energy: -593.420 where: short stacking energy: -236.964 Base-Backbone interact. energy: -1.216 local terms energy: -255.329351 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -74.921 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -773.074896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.074896 (E_RNA) where: Base-Base interactions energy: -512.491 where: short stacking energy: -222.047 Base-Backbone interact. energy: 0.576 local terms energy: -261.159882 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -66.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -749.350716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.350716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.350716 (E_RNA) where: Base-Base interactions energy: -523.540 where: short stacking energy: -232.314 Base-Backbone interact. energy: -0.627 local terms energy: -225.184024 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -65.279 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -705.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.794988 (E_RNA) where: Base-Base interactions energy: -491.366 where: short stacking energy: -197.824 Base-Backbone interact. energy: -0.609 local terms energy: -213.820451 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -601.581984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581984 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.781 local terms energy: -203.591556 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -44.338 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -644.559184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.559184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.559184 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -180.205 Base-Backbone interact. energy: 0.774 local terms energy: -208.898481 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -427.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.313459 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -126.480 Base-Backbone interact. energy: 2.337 local terms energy: -167.203546 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -450.336642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336642 (E_RNA) where: Base-Base interactions energy: -274.135 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.934 local terms energy: -175.267564 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -38.179 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -217.376218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.376218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376218 (E_RNA) where: Base-Base interactions energy: -97.410 where: short stacking energy: -79.121 Base-Backbone interact. energy: 2.959 local terms energy: -122.925102 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -857.876674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.876674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.876674 (E_RNA) where: Base-Base interactions energy: -612.237 where: short stacking energy: -256.195 Base-Backbone interact. energy: -1.379 local terms energy: -244.260661 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -36.658 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -843.621019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.621019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.621019 (E_RNA) where: Base-Base interactions energy: -588.272 where: short stacking energy: -246.964 Base-Backbone interact. energy: 0.267 local terms energy: -255.616655 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -69.992 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: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -767.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.383916 (E_RNA) where: Base-Base interactions energy: -522.034 where: short stacking energy: -218.166 Base-Backbone interact. energy: -0.169 local terms energy: -245.181309 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -70.087 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -745.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.679087 (E_RNA) where: Base-Base interactions energy: -520.999 where: short stacking energy: -218.434 Base-Backbone interact. energy: 0.136 local terms energy: -224.815863 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -61.695 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: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -738.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.971163 (E_RNA) where: Base-Base interactions energy: -501.756 where: short stacking energy: -216.417 Base-Backbone interact. energy: -0.953 local terms energy: -236.261584 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -633.751184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.751184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.751184 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -181.869 Base-Backbone interact. energy: 2.082 local terms energy: -213.972930 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -50.043 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -654.531230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.531230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.531230 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -193.731 Base-Backbone interact. energy: -0.829 local terms energy: -211.132572 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -55.712 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -455.289492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.289492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.289492 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -149.399 Base-Backbone interact. energy: 1.438 local terms energy: -168.558680 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -410.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.983571 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -111.255 Base-Backbone interact. energy: -2.202 local terms energy: -166.124393 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -26.191 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -205.809930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.809930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.809930 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -59.621 Base-Backbone interact. energy: 0.226 local terms energy: -136.024252 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -859.282162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.282162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.282162 (E_RNA) where: Base-Base interactions energy: -617.465 where: short stacking energy: -245.976 Base-Backbone interact. energy: -0.819 local terms energy: -240.998697 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -846.779971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.779971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.779971 (E_RNA) where: Base-Base interactions energy: -592.082 where: short stacking energy: -238.666 Base-Backbone interact. energy: 1.382 local terms energy: -256.079881 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -72.249 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -791.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.752569 (E_RNA) where: Base-Base interactions energy: -538.592 where: short stacking energy: -234.270 Base-Backbone interact. energy: -0.358 local terms energy: -252.802234 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -71.367 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -756.523688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.523688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.523688 (E_RNA) where: Base-Base interactions energy: -519.260 where: short stacking energy: -219.770 Base-Backbone interact. energy: -0.204 local terms energy: -237.060121 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -72.426 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -697.143308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.143308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.143308 (E_RNA) where: Base-Base interactions energy: -467.216 where: short stacking energy: -196.760 Base-Backbone interact. energy: -1.487 local terms energy: -228.440276 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -59.296 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -668.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.277963 (E_RNA) where: Base-Base interactions energy: -464.411 where: short stacking energy: -198.947 Base-Backbone interact. energy: -1.911 local terms energy: -201.955609 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -633.258702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.258702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.258702 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -188.960 Base-Backbone interact. energy: -1.009 local terms energy: -213.556668 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -54.865 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -460.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.661801 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.163 local terms energy: -185.730584 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -27.627 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -397.932853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.932853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.932853 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.387 local terms energy: -177.400670 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -26.844 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -209.023562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.023562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.023562 (E_RNA) where: Base-Base interactions energy: -85.646 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.356 local terms energy: -123.021154 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -856.808420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.808420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.808420 (E_RNA) where: Base-Base interactions energy: -598.857 where: short stacking energy: -239.658 Base-Backbone interact. energy: -1.712 local terms energy: -256.239299 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -66.179 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -825.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.119264 (E_RNA) where: Base-Base interactions energy: -576.390 where: short stacking energy: -240.555 Base-Backbone interact. energy: -1.512 local terms energy: -247.216738 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -775.018389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.018389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.018389 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -233.163 Base-Backbone interact. energy: -0.094 local terms energy: -239.942691 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -70.425 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: 422 Temperature: 1.050000 Total energy: -779.016443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.016443 (E_RNA) where: Base-Base interactions energy: -530.553 where: short stacking energy: -237.188 Base-Backbone interact. energy: -0.577 local terms energy: -247.886731 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -71.930 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -705.028917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.028917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.028917 (E_RNA) where: Base-Base interactions energy: -488.459 where: short stacking energy: -221.141 Base-Backbone interact. energy: 1.525 local terms energy: -218.094482 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -59.250 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -674.473097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.473097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.473097 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -182.474 Base-Backbone interact. energy: 0.929 local terms energy: -221.426481 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -605.527651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.527651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527651 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -191.168 Base-Backbone interact. energy: 0.608 local terms energy: -192.496134 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -50.466 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -426.420002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.420002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.420002 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -113.747 Base-Backbone interact. energy: -2.451 local terms energy: -167.682942 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -22.777 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -388.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115622 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -128.106 Base-Backbone interact. energy: 1.323 local terms energy: -158.660326 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -24.253 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -203.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.245238 (E_RNA) where: Base-Base interactions energy: -74.512 where: short stacking energy: -74.476 Base-Backbone interact. energy: 0.055 local terms energy: -128.788040 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -854.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.223976 (E_RNA) where: Base-Base interactions energy: -611.643 where: short stacking energy: -250.761 Base-Backbone interact. energy: -1.311 local terms energy: -241.269529 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -57.901 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: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -842.651521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.651521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.651521 (E_RNA) where: Base-Base interactions energy: -597.829 where: short stacking energy: -235.924 Base-Backbone interact. energy: 0.325 local terms energy: -245.147386 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -64.591 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -787.324474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.324474 (E_RNA) where: Base-Base interactions energy: -543.495 where: short stacking energy: -228.200 Base-Backbone interact. energy: -0.413 local terms energy: -243.416561 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -73.770 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: 423 Temperature: 1.050000 Total energy: -766.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.396055 (E_RNA) where: Base-Base interactions energy: -531.346 where: short stacking energy: -233.034 Base-Backbone interact. energy: -0.500 local terms energy: -234.549878 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -708.884977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.884977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.884977 (E_RNA) where: Base-Base interactions energy: -489.687 where: short stacking energy: -203.347 Base-Backbone interact. energy: -0.555 local terms energy: -218.643242 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -679.012264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.012264 (E_RNA) where: Base-Base interactions energy: -460.132 where: short stacking energy: -204.352 Base-Backbone interact. energy: -0.362 local terms energy: -218.519097 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -60.346 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -614.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.166705 (E_RNA) where: Base-Base interactions energy: -400.108 where: short stacking energy: -165.956 Base-Backbone interact. energy: -1.102 local terms energy: -212.957068 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -25.536 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -421.241559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.241559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.241559 (E_RNA) where: Base-Base interactions energy: -238.935 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.485 local terms energy: -181.821546 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -432.198437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.198437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.198437 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.667 local terms energy: -162.280846 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -197.797992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.797992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.797992 (E_RNA) where: Base-Base interactions energy: -72.316 where: short stacking energy: -49.981 Base-Backbone interact. energy: -2.237 local terms energy: -123.245844 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: 2.903 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -834.578132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.578132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.578132 (E_RNA) where: Base-Base interactions energy: -579.848 where: short stacking energy: -232.244 Base-Backbone interact. energy: -1.107 local terms energy: -253.623502 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -835.407058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.407058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.407058 (E_RNA) where: Base-Base interactions energy: -603.170 where: short stacking energy: -240.533 Base-Backbone interact. energy: -0.515 local terms energy: -231.721483 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -802.271055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.271055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.271055 (E_RNA) where: Base-Base interactions energy: -562.505 where: short stacking energy: -238.130 Base-Backbone interact. energy: -0.492 local terms energy: -239.273656 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -32.853 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -786.722629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.722629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.722629 (E_RNA) where: Base-Base interactions energy: -560.747 where: short stacking energy: -253.413 Base-Backbone interact. energy: -0.346 local terms energy: -225.629403 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -68.815 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: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -704.219218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.219218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.219218 (E_RNA) where: Base-Base interactions energy: -476.823 where: short stacking energy: -201.281 Base-Backbone interact. energy: -2.083 local terms energy: -225.313133 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -60.012 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -670.810607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.810607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.810607 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -194.985 Base-Backbone interact. energy: -0.826 local terms energy: -229.270832 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -61.274 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -578.522492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522492 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -162.994 Base-Backbone interact. energy: 0.516 local terms energy: -198.847542 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -39.467 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -407.556867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.556867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.556867 (E_RNA) where: Base-Base interactions energy: -237.743 where: short stacking energy: -112.232 Base-Backbone interact. energy: -1.381 local terms energy: -168.433512 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -20.826 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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -424.001445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.001445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.001445 (E_RNA) where: Base-Base interactions energy: -252.243 where: short stacking energy: -126.091 Base-Backbone interact. energy: -0.853 local terms energy: -170.905658 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -29.862 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -216.013964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013964 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -52.211 Base-Backbone interact. energy: -1.746 local terms energy: -114.396324 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: 6.831 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -839.885108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.885108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.885108 (E_RNA) where: Base-Base interactions energy: -601.904 where: short stacking energy: -232.389 Base-Backbone interact. energy: 0.514 local terms energy: -238.495087 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -832.100726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.100726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.100726 (E_RNA) where: Base-Base interactions energy: -594.751 where: short stacking energy: -234.085 Base-Backbone interact. energy: -1.439 local terms energy: -235.910533 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -62.779 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -815.135761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.135761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.135761 (E_RNA) where: Base-Base interactions energy: -554.362 where: short stacking energy: -231.649 Base-Backbone interact. energy: -2.418 local terms energy: -258.355551 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -767.930782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.930782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.930782 (E_RNA) where: Base-Base interactions energy: -528.373 where: short stacking energy: -232.527 Base-Backbone interact. energy: -0.327 local terms energy: -239.229885 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -726.670948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.670948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.670948 (E_RNA) where: Base-Base interactions energy: -488.629 where: short stacking energy: -208.075 Base-Backbone interact. energy: 0.308 local terms energy: -238.350026 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -604.372608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.372608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.372608 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -185.680 Base-Backbone interact. energy: -2.100 local terms energy: -186.198288 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -34.610 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -669.250196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.250196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.250196 (E_RNA) where: Base-Base interactions energy: -452.946 where: short stacking energy: -193.342 Base-Backbone interact. energy: -0.488 local terms energy: -215.816146 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -35.513 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -451.850549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.850549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.850549 (E_RNA) where: Base-Base interactions energy: -286.837 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.455 local terms energy: -164.559251 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -27.114 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -403.145298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.145298 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -115.301 Base-Backbone interact. energy: -1.733 local terms energy: -175.702772 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -27.037 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -248.718633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.718633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.718633 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -68.235 Base-Backbone interact. energy: -1.717 local terms energy: -126.507606 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 3.662 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -843.155923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.155923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.155923 (E_RNA) where: Base-Base interactions energy: -593.303 where: short stacking energy: -247.355 Base-Backbone interact. energy: 1.745 local terms energy: -251.598589 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -857.441351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.441351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.441351 (E_RNA) where: Base-Base interactions energy: -611.461 where: short stacking energy: -242.474 Base-Backbone interact. energy: -1.469 local terms energy: -244.510816 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -68.899 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -780.466270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.466270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.466270 (E_RNA) where: Base-Base interactions energy: -537.337 where: short stacking energy: -220.963 Base-Backbone interact. energy: -0.303 local terms energy: -242.825793 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -73.645 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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -770.550100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.550100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.550100 (E_RNA) where: Base-Base interactions energy: -521.710 where: short stacking energy: -231.558 Base-Backbone interact. energy: -1.180 local terms energy: -247.659821 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -70.469 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -727.274061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.274061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.274061 (E_RNA) where: Base-Base interactions energy: -496.438 where: short stacking energy: -208.845 Base-Backbone interact. energy: -0.589 local terms energy: -230.247128 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -63.173 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -639.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.911384 (E_RNA) where: Base-Base interactions energy: -419.250 where: short stacking energy: -191.679 Base-Backbone interact. energy: 1.092 local terms energy: -221.753197 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -58.247 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -672.083552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.083552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.083552 (E_RNA) where: Base-Base interactions energy: -457.588 where: short stacking energy: -201.660 Base-Backbone interact. energy: -0.483 local terms energy: -214.012315 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -60.760 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -502.319409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319409 (E_RNA) where: Base-Base interactions energy: -303.410 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.960 local terms energy: -197.949218 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -32.954 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -439.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.246951 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -127.057 Base-Backbone interact. energy: -1.655 local terms energy: -185.733294 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -31.441 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -242.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.019543 (E_RNA) where: Base-Base interactions energy: -102.088 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.432 local terms energy: -139.499843 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -2.411 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: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -854.396293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.396293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.396293 (E_RNA) where: Base-Base interactions energy: -609.317 where: short stacking energy: -257.254 Base-Backbone interact. energy: 4.918 local terms energy: -249.997885 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -824.746859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.746859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.746859 (E_RNA) where: Base-Base interactions energy: -584.366 where: short stacking energy: -232.517 Base-Backbone interact. energy: 0.778 local terms energy: -241.158708 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -762.758137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.758137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.758137 (E_RNA) where: Base-Base interactions energy: -525.597 where: short stacking energy: -224.466 Base-Backbone interact. energy: -0.330 local terms energy: -236.830210 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -64.280 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -743.898022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.898022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.898022 (E_RNA) where: Base-Base interactions energy: -516.222 where: short stacking energy: -230.201 Base-Backbone interact. energy: 2.376 local terms energy: -230.052094 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -754.127789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.127789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.127789 (E_RNA) where: Base-Base interactions energy: -508.795 where: short stacking energy: -233.296 Base-Backbone interact. energy: -0.362 local terms energy: -244.969901 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -669.298796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.298796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.298796 (E_RNA) where: Base-Base interactions energy: -458.491 where: short stacking energy: -187.725 Base-Backbone interact. energy: -1.214 local terms energy: -209.593717 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -612.435621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435621 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -184.273 Base-Backbone interact. energy: -0.713 local terms energy: -211.768171 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -47.056 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -528.857988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.857988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.857988 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.487 local terms energy: -184.504813 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -429.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.461189 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.459 local terms energy: -166.506812 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -230.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.057636 (E_RNA) where: Base-Base interactions energy: -107.593 where: short stacking energy: -73.654 Base-Backbone interact. energy: -1.602 local terms energy: -120.863058 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -858.393488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.393488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.393488 (E_RNA) where: Base-Base interactions energy: -605.442 where: short stacking energy: -255.042 Base-Backbone interact. energy: -1.329 local terms energy: -251.622020 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -75.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -832.462817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.462817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.462817 (E_RNA) where: Base-Base interactions energy: -597.760 where: short stacking energy: -242.850 Base-Backbone interact. energy: 0.288 local terms energy: -234.990650 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -38.093 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -764.249909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.249909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.249909 (E_RNA) where: Base-Base interactions energy: -526.313 where: short stacking energy: -231.358 Base-Backbone interact. energy: -0.539 local terms energy: -237.397516 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -72.536 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -737.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.340371 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -212.381 Base-Backbone interact. energy: -0.122 local terms energy: -245.015526 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -740.902853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.902853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.902853 (E_RNA) where: Base-Base interactions energy: -500.322 where: short stacking energy: -222.092 Base-Backbone interact. energy: 1.323 local terms energy: -241.903534 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -38.782 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -676.745335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.745335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.745335 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.457 local terms energy: -211.398928 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -610.516674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.516674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516674 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -175.989 Base-Backbone interact. energy: -1.663 local terms energy: -206.690632 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -52.813 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -516.702548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702548 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.449 local terms energy: -180.047697 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -32.192 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -385.404354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404354 (E_RNA) where: Base-Base interactions energy: -222.021 where: short stacking energy: -104.993 Base-Backbone interact. energy: -1.300 local terms energy: -162.083552 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -22.373 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -218.344103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.344103 (E_RNA) where: Base-Base interactions energy: -93.294 where: short stacking energy: -72.673 Base-Backbone interact. energy: 2.475 local terms energy: -127.525321 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: 4.977 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -893.001376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.001376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.001376 (E_RNA) where: Base-Base interactions energy: -629.826 where: short stacking energy: -272.496 Base-Backbone interact. energy: -2.246 local terms energy: -260.929191 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -76.398 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -838.135855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.135855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.135855 (E_RNA) where: Base-Base interactions energy: -591.706 where: short stacking energy: -236.509 Base-Backbone interact. energy: -0.417 local terms energy: -246.012895 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -62.682 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: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -759.484815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.484815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.484815 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -245.291 Base-Backbone interact. energy: -0.656 local terms energy: -248.422939 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -71.030 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -747.682752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.682752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.682752 (E_RNA) where: Base-Base interactions energy: -509.568 where: short stacking energy: -232.371 Base-Backbone interact. energy: -0.148 local terms energy: -237.966517 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -70.628 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -726.578043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.578043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.578043 (E_RNA) where: Base-Base interactions energy: -497.257 where: short stacking energy: -200.035 Base-Backbone interact. energy: -0.509 local terms energy: -228.812782 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -56.853 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -693.370417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.370417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.370417 (E_RNA) where: Base-Base interactions energy: -474.899 where: short stacking energy: -212.941 Base-Backbone interact. energy: -0.474 local terms energy: -217.997242 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -616.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.720346 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -173.533 Base-Backbone interact. energy: -0.543 local terms energy: -204.876861 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -532.663970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.663970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663970 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -145.276 Base-Backbone interact. energy: -1.035 local terms energy: -186.718746 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -395.326714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.326714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.326714 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -103.185 Base-Backbone interact. energy: -1.958 local terms energy: -163.174122 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -21.196 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: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -212.573259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.573259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.573259 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -60.617 Base-Backbone interact. energy: 1.368 local terms energy: -138.421924 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -841.523708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.523708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.523708 (E_RNA) where: Base-Base interactions energy: -590.084 where: short stacking energy: -245.533 Base-Backbone interact. energy: -1.313 local terms energy: -250.126274 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -61.220 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -840.080911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.080911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.080911 (E_RNA) where: Base-Base interactions energy: -590.600 where: short stacking energy: -243.163 Base-Backbone interact. energy: -1.903 local terms energy: -247.577524 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -70.130 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: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -784.630293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.630293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.630293 (E_RNA) where: Base-Base interactions energy: -537.854 where: short stacking energy: -226.745 Base-Backbone interact. energy: -0.591 local terms energy: -246.185057 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -72.625 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -733.968945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.968945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.968945 (E_RNA) where: Base-Base interactions energy: -507.986 where: short stacking energy: -230.980 Base-Backbone interact. energy: -1.403 local terms energy: -224.580369 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -61.256 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -696.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.486743 (E_RNA) where: Base-Base interactions energy: -464.748 where: short stacking energy: -210.549 Base-Backbone interact. energy: -0.324 local terms energy: -231.414006 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -706.969137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.969137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.969137 (E_RNA) where: Base-Base interactions energy: -491.763 where: short stacking energy: -213.551 Base-Backbone interact. energy: -0.261 local terms energy: -214.945815 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -62.538 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -552.385745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.385745 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -160.314 Base-Backbone interact. energy: -1.419 local terms energy: -190.848291 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -39.171 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: 430 Temperature: 1.250000 Total energy: -556.623733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623733 (E_RNA) where: Base-Base interactions energy: -371.140 where: short stacking energy: -150.687 Base-Backbone interact. energy: -1.895 local terms energy: -183.588696 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -30.374 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: 430 Temperature: 1.300000 Total energy: -385.713789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713789 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.868 local terms energy: -146.002285 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -20.562 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: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -220.111194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.111194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.111194 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -72.125 Base-Backbone interact. energy: -0.517 local terms energy: -137.090561 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -2.665 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -835.319657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.319657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.319657 (E_RNA) where: Base-Base interactions energy: -594.859 where: short stacking energy: -244.448 Base-Backbone interact. energy: -0.001 local terms energy: -240.459420 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -63.698 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -855.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.741151 (E_RNA) where: Base-Base interactions energy: -593.432 where: short stacking energy: -247.943 Base-Backbone interact. energy: -1.520 local terms energy: -260.788511 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -30.227 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: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -786.182788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.182788 (E_RNA) where: Base-Base interactions energy: -544.834 where: short stacking energy: -233.818 Base-Backbone interact. energy: -0.039 local terms energy: -241.309557 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -67.401 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -699.735122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.735122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.735122 (E_RNA) where: Base-Base interactions energy: -476.985 where: short stacking energy: -211.777 Base-Backbone interact. energy: -1.925 local terms energy: -220.824492 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -59.791 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -730.170100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.170100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.170100 (E_RNA) where: Base-Base interactions energy: -508.966 where: short stacking energy: -225.601 Base-Backbone interact. energy: -1.257 local terms energy: -219.946330 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -31.427 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: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -701.919629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.919629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.919629 (E_RNA) where: Base-Base interactions energy: -498.775 where: short stacking energy: -218.272 Base-Backbone interact. energy: -0.605 local terms energy: -202.539761 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -57.836 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -598.871698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871698 (E_RNA) where: Base-Base interactions energy: -398.134 where: short stacking energy: -167.141 Base-Backbone interact. energy: 1.249 local terms energy: -201.987461 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -28.602 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -586.717027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717027 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -166.466 Base-Backbone interact. energy: 0.826 local terms energy: -199.806227 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -420.747577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.747577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.747577 (E_RNA) where: Base-Base interactions energy: -241.463 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.691 local terms energy: -178.593492 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -203.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.391806 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.276 local terms energy: -126.973256 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: 10.272 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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -872.471092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.471092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.471092 (E_RNA) where: Base-Base interactions energy: -608.642 where: short stacking energy: -256.698 Base-Backbone interact. energy: 0.609 local terms energy: -264.437356 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -825.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.729839 (E_RNA) where: Base-Base interactions energy: -575.104 where: short stacking energy: -227.775 Base-Backbone interact. energy: -1.402 local terms energy: -249.223872 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -774.439398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.439398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.439398 (E_RNA) where: Base-Base interactions energy: -533.077 where: short stacking energy: -229.321 Base-Backbone interact. energy: -0.330 local terms energy: -241.032542 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -719.864570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.864570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.864570 (E_RNA) where: Base-Base interactions energy: -482.153 where: short stacking energy: -228.944 Base-Backbone interact. energy: -1.368 local terms energy: -236.343312 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -69.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -725.954601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.954601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.954601 (E_RNA) where: Base-Base interactions energy: -492.614 where: short stacking energy: -213.589 Base-Backbone interact. energy: -1.754 local terms energy: -231.586413 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -705.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.200280 (E_RNA) where: Base-Base interactions energy: -472.054 where: short stacking energy: -208.390 Base-Backbone interact. energy: -0.379 local terms energy: -232.767106 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -62.987 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -629.572548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.572548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.572548 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.475 local terms energy: -211.913576 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -55.513 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -548.894955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.894955 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -153.731 Base-Backbone interact. energy: -1.176 local terms energy: -193.990319 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -21.799 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -426.578253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.578253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.578253 (E_RNA) where: Base-Base interactions energy: -265.401 where: short stacking energy: -134.282 Base-Backbone interact. energy: -0.711 local terms energy: -160.466608 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -31.366 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -199.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.147774 (E_RNA) where: Base-Base interactions energy: -71.934 where: short stacking energy: -53.735 Base-Backbone interact. energy: 0.671 local terms energy: -127.884068 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: 8.125 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -863.052347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.052347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.052347 (E_RNA) where: Base-Base interactions energy: -602.164 where: short stacking energy: -247.785 Base-Backbone interact. energy: -0.757 local terms energy: -260.131286 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -807.642554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.642554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.642554 (E_RNA) where: Base-Base interactions energy: -548.168 where: short stacking energy: -244.037 Base-Backbone interact. energy: 0.450 local terms energy: -259.924429 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -76.402 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -814.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.937200 (E_RNA) where: Base-Base interactions energy: -568.138 where: short stacking energy: -236.184 Base-Backbone interact. energy: -0.215 local terms energy: -246.583564 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -62.855 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -737.274695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.274695 (E_RNA) where: Base-Base interactions energy: -501.383 where: short stacking energy: -208.080 Base-Backbone interact. energy: -0.508 local terms energy: -235.383438 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -70.095 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -688.382088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382088 (E_RNA) where: Base-Base interactions energy: -462.314 where: short stacking energy: -195.939 Base-Backbone interact. energy: -0.945 local terms energy: -225.123603 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -56.286 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -698.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.365025 (E_RNA) where: Base-Base interactions energy: -467.779 where: short stacking energy: -206.459 Base-Backbone interact. energy: -1.986 local terms energy: -228.600830 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -64.449 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: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -605.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158594 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -181.903 Base-Backbone interact. energy: -1.068 local terms energy: -201.271016 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -551.071423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071423 (E_RNA) where: Base-Base interactions energy: -359.494 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.919 local terms energy: -190.658092 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -28.666 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -433.158687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158687 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.574 local terms energy: -175.129325 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -28.989 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -216.571986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.571986 (E_RNA) where: Base-Base interactions energy: -78.157 where: short stacking energy: -70.625 Base-Backbone interact. energy: -1.556 local terms energy: -136.859355 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -856.675386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.675386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.675386 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -249.608 Base-Backbone interact. energy: 0.091 local terms energy: -248.701655 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -74.513 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -803.668741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.668741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.668741 (E_RNA) where: Base-Base interactions energy: -556.166 where: short stacking energy: -247.111 Base-Backbone interact. energy: -0.274 local terms energy: -247.228963 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -76.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -806.190394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.190394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190394 (E_RNA) where: Base-Base interactions energy: -559.715 where: short stacking energy: -236.766 Base-Backbone interact. energy: -1.335 local terms energy: -245.140477 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -757.540834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.540834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.540834 (E_RNA) where: Base-Base interactions energy: -517.305 where: short stacking energy: -209.769 Base-Backbone interact. energy: -2.128 local terms energy: -238.107673 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -719.860869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.860869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.860869 (E_RNA) where: Base-Base interactions energy: -504.626 where: short stacking energy: -219.490 Base-Backbone interact. energy: -0.329 local terms energy: -214.905650 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -678.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.506001 (E_RNA) where: Base-Base interactions energy: -461.124 where: short stacking energy: -198.690 Base-Backbone interact. energy: 2.774 local terms energy: -220.156367 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -57.279 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -595.342821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342821 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -179.829 Base-Backbone interact. energy: -0.675 local terms energy: -209.659645 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.382 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: 434 Temperature: 1.250000 Total energy: -621.990811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.990811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.990811 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -191.607 Base-Backbone interact. energy: -0.454 local terms energy: -212.899480 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -53.887 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -422.353740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.353740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.353740 (E_RNA) where: Base-Base interactions energy: -244.333 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.245 local terms energy: -177.775649 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -204.772442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.772442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.772442 (E_RNA) where: Base-Base interactions energy: -86.387 where: short stacking energy: -79.749 Base-Backbone interact. energy: 1.707 local terms energy: -120.093276 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -852.151808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.151808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.151808 (E_RNA) where: Base-Base interactions energy: -595.100 where: short stacking energy: -255.617 Base-Backbone interact. energy: -0.311 local terms energy: -256.740523 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -840.943351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.943351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.943351 (E_RNA) where: Base-Base interactions energy: -585.372 where: short stacking energy: -237.786 Base-Backbone interact. energy: -0.298 local terms energy: -255.273227 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -798.952626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.952626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.952626 (E_RNA) where: Base-Base interactions energy: -547.470 where: short stacking energy: -253.464 Base-Backbone interact. energy: -0.809 local terms energy: -250.672883 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -72.532 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -770.133522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.133522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.133522 (E_RNA) where: Base-Base interactions energy: -533.969 where: short stacking energy: -227.156 Base-Backbone interact. energy: -0.101 local terms energy: -236.063443 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -65.201 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -720.933410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.933410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.933410 (E_RNA) where: Base-Base interactions energy: -500.479 where: short stacking energy: -219.561 Base-Backbone interact. energy: -0.432 local terms energy: -220.022678 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -57.987 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -621.286326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.286326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.286326 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -183.196 Base-Backbone interact. energy: -0.351 local terms energy: -216.240003 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -696.101190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.101190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.101190 (E_RNA) where: Base-Base interactions energy: -492.463 where: short stacking energy: -213.764 Base-Backbone interact. energy: -0.598 local terms energy: -203.040377 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -54.013 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -608.712675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.712675 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.702 local terms energy: -221.903556 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -51.966 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -415.827257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.827257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.827257 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.545 local terms energy: -163.935207 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -218.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984712 (E_RNA) where: Base-Base interactions energy: -86.731 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.927 local terms energy: -131.327181 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -855.739487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.739487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.739487 (E_RNA) where: Base-Base interactions energy: -599.518 where: short stacking energy: -239.608 Base-Backbone interact. energy: 0.251 local terms energy: -256.473112 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -44.181 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -840.606039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.606039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.606039 (E_RNA) where: Base-Base interactions energy: -602.755 where: short stacking energy: -249.509 Base-Backbone interact. energy: -0.565 local terms energy: -237.286207 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -70.699 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: 436 Temperature: 1.000000 Total energy: -781.831326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.831326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.831326 (E_RNA) where: Base-Base interactions energy: -536.813 where: short stacking energy: -239.276 Base-Backbone interact. energy: -1.161 local terms energy: -243.857704 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -30.738 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: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -744.867168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.867168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.867168 (E_RNA) where: Base-Base interactions energy: -505.802 where: short stacking energy: -218.479 Base-Backbone interact. energy: -0.081 local terms energy: -238.983825 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -717.724652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.724652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.724652 (E_RNA) where: Base-Base interactions energy: -492.190 where: short stacking energy: -213.510 Base-Backbone interact. energy: -0.778 local terms energy: -224.756479 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -65.766 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: 436 Temperature: 1.150000 Total energy: -608.781861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.781861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781861 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -196.088 Base-Backbone interact. energy: -0.444 local terms energy: -204.840590 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -635.049846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.049846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.049846 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -176.306 Base-Backbone interact. energy: 0.557 local terms energy: -201.121112 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -599.722414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.722414 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -176.411 Base-Backbone interact. energy: -1.007 local terms energy: -192.079752 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.456 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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -396.820542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820542 (E_RNA) where: Base-Base interactions energy: -217.270 where: short stacking energy: -110.908 Base-Backbone interact. energy: 0.022 local terms energy: -179.572093 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -14.796 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -210.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.630014 (E_RNA) where: Base-Base interactions energy: -69.612 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.717 local terms energy: -140.301150 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -872.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.352676 (E_RNA) where: Base-Base interactions energy: -615.193 where: short stacking energy: -245.935 Base-Backbone interact. energy: -1.215 local terms energy: -255.944818 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -68.384 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -847.479554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.479554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.479554 (E_RNA) where: Base-Base interactions energy: -597.675 where: short stacking energy: -251.990 Base-Backbone interact. energy: -0.894 local terms energy: -248.910642 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -70.481 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -784.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.885326 (E_RNA) where: Base-Base interactions energy: -538.345 where: short stacking energy: -230.572 Base-Backbone interact. energy: -1.161 local terms energy: -245.378566 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -73.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -748.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.040800 (E_RNA) where: Base-Base interactions energy: -500.085 where: short stacking energy: -220.019 Base-Backbone interact. energy: -2.062 local terms energy: -245.894066 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -70.613 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -729.497377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.497377 (E_RNA) where: Base-Base interactions energy: -487.538 where: short stacking energy: -208.118 Base-Backbone interact. energy: 0.240 local terms energy: -242.199404 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -62.890 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -674.435717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.435717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.435717 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.505 local terms energy: -227.075991 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -605.956723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956723 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.760 local terms energy: -200.276059 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -579.471066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471066 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -177.941 Base-Backbone interact. energy: -0.401 local terms energy: -184.455218 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -33.461 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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -386.802139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802139 (E_RNA) where: Base-Base interactions energy: -228.201 where: short stacking energy: -124.610 Base-Backbone interact. energy: -1.018 local terms energy: -157.583223 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -22.321 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -218.987519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987519 (E_RNA) where: Base-Base interactions energy: -85.196 where: short stacking energy: -49.192 Base-Backbone interact. energy: -0.075 local terms energy: -133.716809 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: 1.924 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -873.159207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.159207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.159207 (E_RNA) where: Base-Base interactions energy: -627.076 where: short stacking energy: -239.574 Base-Backbone interact. energy: 0.163 local terms energy: -246.246299 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -69.502 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -850.051491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.051491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.051491 (E_RNA) where: Base-Base interactions energy: -602.234 where: short stacking energy: -256.576 Base-Backbone interact. energy: -0.787 local terms energy: -247.030281 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -789.059248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.059248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.059248 (E_RNA) where: Base-Base interactions energy: -553.683 where: short stacking energy: -245.892 Base-Backbone interact. energy: -0.752 local terms energy: -234.625164 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -730.451593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.451593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.451593 (E_RNA) where: Base-Base interactions energy: -507.293 where: short stacking energy: -213.320 Base-Backbone interact. energy: -0.753 local terms energy: -222.405636 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -57.965 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -732.134909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.134909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.134909 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -225.527 Base-Backbone interact. energy: -1.014 local terms energy: -237.738776 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -666.690174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.690174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.690174 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -196.715 Base-Backbone interact. energy: -0.904 local terms energy: -210.309149 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -53.775 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -615.593139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.593139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.593139 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -207.233 Base-Backbone interact. energy: -0.476 local terms energy: -198.775547 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -557.621363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621363 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.882 local terms energy: -182.295406 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -422.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671767 (E_RNA) where: Base-Base interactions energy: -257.958 where: short stacking energy: -142.759 Base-Backbone interact. energy: 0.724 local terms energy: -165.437800 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -28.864 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -237.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.247465 (E_RNA) where: Base-Base interactions energy: -89.157 where: short stacking energy: -73.232 Base-Backbone interact. energy: 0.531 local terms energy: -148.620930 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -839.919568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.919568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.919568 (E_RNA) where: Base-Base interactions energy: -602.430 where: short stacking energy: -250.751 Base-Backbone interact. energy: -0.497 local terms energy: -236.993109 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -855.062914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.062914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.062914 (E_RNA) where: Base-Base interactions energy: -597.486 where: short stacking energy: -261.534 Base-Backbone interact. energy: -0.417 local terms energy: -257.159265 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -72.109 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: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -792.025153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.025153 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -241.302 Base-Backbone interact. energy: -0.252 local terms energy: -247.443702 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -27.330 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -762.523989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.523989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.523989 (E_RNA) where: Base-Base interactions energy: -546.371 where: short stacking energy: -226.284 Base-Backbone interact. energy: 0.083 local terms energy: -216.235930 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -59.686 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -719.563151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.563151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.563151 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -212.937 Base-Backbone interact. energy: -0.570 local terms energy: -233.935628 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -32.749 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -703.786719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.786719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.786719 (E_RNA) where: Base-Base interactions energy: -473.946 where: short stacking energy: -216.909 Base-Backbone interact. energy: -2.615 local terms energy: -227.225507 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -61.794 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -593.122077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122077 (E_RNA) where: Base-Base interactions energy: -386.469 where: short stacking energy: -166.146 Base-Backbone interact. energy: 0.146 local terms energy: -206.799077 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -42.065 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -564.215759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215759 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.500 local terms energy: -173.771423 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.902 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -422.378715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.378715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.378715 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -112.383 Base-Backbone interact. energy: -2.781 local terms energy: -161.846444 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -239.561663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.561663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.561663 (E_RNA) where: Base-Base interactions energy: -105.557 where: short stacking energy: -74.294 Base-Backbone interact. energy: -2.513 local terms energy: -131.491986 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -862.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.282394 (E_RNA) where: Base-Base interactions energy: -615.037 where: short stacking energy: -243.069 Base-Backbone interact. energy: -0.227 local terms energy: -247.018288 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -70.691 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -823.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.423875 (E_RNA) where: Base-Base interactions energy: -587.853 where: short stacking energy: -231.035 Base-Backbone interact. energy: -0.759 local terms energy: -234.812217 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -803.151325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.151325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.151325 (E_RNA) where: Base-Base interactions energy: -546.017 where: short stacking energy: -233.728 Base-Backbone interact. energy: 4.027 local terms energy: -261.161036 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -73.086 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -753.757250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.757250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.757250 (E_RNA) where: Base-Base interactions energy: -514.629 where: short stacking energy: -228.417 Base-Backbone interact. energy: -0.142 local terms energy: -238.986469 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -72.788 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -706.124983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.124983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.124983 (E_RNA) where: Base-Base interactions energy: -489.403 where: short stacking energy: -207.061 Base-Backbone interact. energy: -0.524 local terms energy: -216.198176 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -708.531089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.531089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.531089 (E_RNA) where: Base-Base interactions energy: -495.379 where: short stacking energy: -218.680 Base-Backbone interact. energy: -0.013 local terms energy: -213.138840 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -65.618 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -620.831029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.831029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831029 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -180.893 Base-Backbone interact. energy: 0.297 local terms energy: -189.803068 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -548.090917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.090917 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.616 local terms energy: -188.830973 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -41.822 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -446.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.911637 (E_RNA) where: Base-Base interactions energy: -266.899 where: short stacking energy: -124.457 Base-Backbone interact. energy: -1.478 local terms energy: -178.534547 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -34.072 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -229.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.594334 (E_RNA) where: Base-Base interactions energy: -107.992 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.582 local terms energy: -121.020201 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: 3.161 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: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -870.720844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.720844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.720844 (E_RNA) where: Base-Base interactions energy: -612.301 where: short stacking energy: -256.417 Base-Backbone interact. energy: -0.946 local terms energy: -257.473898 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -72.137 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -813.370887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.370887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.370887 (E_RNA) where: Base-Base interactions energy: -555.989 where: short stacking energy: -245.197 Base-Backbone interact. energy: -0.114 local terms energy: -257.267125 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -75.997 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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -806.711189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.711189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.711189 (E_RNA) where: Base-Base interactions energy: -573.645 where: short stacking energy: -233.380 Base-Backbone interact. energy: -0.990 local terms energy: -232.076130 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -64.948 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -761.243797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.243797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.243797 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -221.505 Base-Backbone interact. energy: -0.160 local terms energy: -231.507756 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -66.695 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -695.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.981164 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -213.574 Base-Backbone interact. energy: -0.434 local terms energy: -225.107120 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -51.797 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -655.026072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.026072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.026072 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -190.389 Base-Backbone interact. energy: -1.053 local terms energy: -227.906020 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -27.113 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -673.087479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.087479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.087479 (E_RNA) where: Base-Base interactions energy: -467.840 where: short stacking energy: -200.359 Base-Backbone interact. energy: 0.154 local terms energy: -205.401080 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -526.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.927001 (E_RNA) where: Base-Base interactions energy: -344.722 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.410 local terms energy: -181.795021 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -460.030088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.030088 (E_RNA) where: Base-Base interactions energy: -300.753 where: short stacking energy: -130.835 Base-Backbone interact. energy: 0.657 local terms energy: -159.934722 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -27.920 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -288.061069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.061069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.061069 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -89.736 Base-Backbone interact. energy: -1.921 local terms energy: -136.733059 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -822.323646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.323646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.323646 (E_RNA) where: Base-Base interactions energy: -552.640 where: short stacking energy: -239.995 Base-Backbone interact. energy: -1.505 local terms energy: -268.178295 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -76.819 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -867.022525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.022525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.022525 (E_RNA) where: Base-Base interactions energy: -609.452 where: short stacking energy: -249.692 Base-Backbone interact. energy: -1.214 local terms energy: -256.357063 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -811.595165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.595165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.595165 (E_RNA) where: Base-Base interactions energy: -569.702 where: short stacking energy: -230.323 Base-Backbone interact. energy: -2.309 local terms energy: -239.584531 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -744.801843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.801843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.801843 (E_RNA) where: Base-Base interactions energy: -509.704 where: short stacking energy: -207.859 Base-Backbone interact. energy: 1.345 local terms energy: -236.443035 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -685.875309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.875309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.875309 (E_RNA) where: Base-Base interactions energy: -463.527 where: short stacking energy: -204.542 Base-Backbone interact. energy: 2.661 local terms energy: -225.009933 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -58.518 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -683.127013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.127013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.127013 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -194.584 Base-Backbone interact. energy: -0.670 local terms energy: -219.001595 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -649.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.302712 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -186.815 Base-Backbone interact. energy: -0.387 local terms energy: -217.796786 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -54.774 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -489.396685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.396685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396685 (E_RNA) where: Base-Base interactions energy: -316.026 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.438 local terms energy: -172.932107 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -34.353 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -446.260291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.260291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.260291 (E_RNA) where: Base-Base interactions energy: -265.755 where: short stacking energy: -131.410 Base-Backbone interact. energy: -1.634 local terms energy: -178.871323 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -332.345270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.345270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345270 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -82.142 Base-Backbone interact. energy: 1.550 local terms energy: -135.983433 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.222 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -839.729651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.729651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.729651 (E_RNA) where: Base-Base interactions energy: -578.892 where: short stacking energy: -260.674 Base-Backbone interact. energy: -0.123 local terms energy: -260.713924 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -77.555 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -844.941834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.941834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.941834 (E_RNA) where: Base-Base interactions energy: -591.481 where: short stacking energy: -248.533 Base-Backbone interact. energy: -0.418 local terms energy: -253.042371 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -71.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -820.819438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.819438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.819438 (E_RNA) where: Base-Base interactions energy: -587.969 where: short stacking energy: -241.335 Base-Backbone interact. energy: -0.491 local terms energy: -232.358891 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -752.727945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727945 (E_RNA) where: Base-Base interactions energy: -519.889 where: short stacking energy: -227.452 Base-Backbone interact. energy: 1.513 local terms energy: -234.351331 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -63.015 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: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -674.844228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.844228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.844228 (E_RNA) where: Base-Base interactions energy: -455.706 where: short stacking energy: -192.413 Base-Backbone interact. energy: -1.389 local terms energy: -217.749630 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -49.485 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -680.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.162751 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -203.711 Base-Backbone interact. energy: 0.055 local terms energy: -215.652784 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -654.634466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.634466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.634466 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -193.655 Base-Backbone interact. energy: -0.345 local terms energy: -212.961121 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -472.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.281108 (E_RNA) where: Base-Base interactions energy: -296.021 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.616 local terms energy: -175.644953 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -463.986067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.986067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.986067 (E_RNA) where: Base-Base interactions energy: -306.001 where: short stacking energy: -141.602 Base-Backbone interact. energy: 0.743 local terms energy: -158.727518 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -29.075 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: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -367.405699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405699 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.439 local terms energy: -149.014212 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -862.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.723407 (E_RNA) where: Base-Base interactions energy: -616.845 where: short stacking energy: -255.769 Base-Backbone interact. energy: 1.001 local terms energy: -246.878996 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -26.021 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -827.910089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.910089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.910089 (E_RNA) where: Base-Base interactions energy: -571.360 where: short stacking energy: -257.317 Base-Backbone interact. energy: -0.207 local terms energy: -256.343104 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -82.420 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -781.850196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.850196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.850196 (E_RNA) where: Base-Base interactions energy: -532.578 where: short stacking energy: -227.524 Base-Backbone interact. energy: 0.150 local terms energy: -249.421909 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -38.742 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: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -811.667680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.667680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.667680 (E_RNA) where: Base-Base interactions energy: -568.764 where: short stacking energy: -235.473 Base-Backbone interact. energy: 1.302 local terms energy: -244.206090 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -726.976486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.976486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.976486 (E_RNA) where: Base-Base interactions energy: -498.110 where: short stacking energy: -220.007 Base-Backbone interact. energy: 0.177 local terms energy: -229.043450 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -65.653 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -669.784536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.784536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.784536 (E_RNA) where: Base-Base interactions energy: -452.956 where: short stacking energy: -194.512 Base-Backbone interact. energy: -0.304 local terms energy: -216.524456 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -676.990516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.990516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.990516 (E_RNA) where: Base-Base interactions energy: -464.521 where: short stacking energy: -190.791 Base-Backbone interact. energy: 0.935 local terms energy: -213.403950 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -461.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.975727 (E_RNA) where: Base-Base interactions energy: -278.173 where: short stacking energy: -136.579 Base-Backbone interact. energy: -1.728 local terms energy: -182.074579 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -34.589 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -503.507876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.507876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507876 (E_RNA) where: Base-Base interactions energy: -331.787 where: short stacking energy: -152.565 Base-Backbone interact. energy: -1.702 local terms energy: -170.018728 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -399.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.896750 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -111.181 Base-Backbone interact. energy: 0.293 local terms energy: -151.683531 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -866.606701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.606701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.606701 (E_RNA) where: Base-Base interactions energy: -615.110 where: short stacking energy: -260.917 Base-Backbone interact. energy: -1.100 local terms energy: -250.397506 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -73.231 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -807.513626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.513626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.513626 (E_RNA) where: Base-Base interactions energy: -550.408 where: short stacking energy: -238.600 Base-Backbone interact. energy: -1.116 local terms energy: -255.989698 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -70.846 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -773.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.367439 (E_RNA) where: Base-Base interactions energy: -526.601 where: short stacking energy: -222.646 Base-Backbone interact. energy: -1.035 local terms energy: -245.730716 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -808.111377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.111377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.111377 (E_RNA) where: Base-Base interactions energy: -583.096 where: short stacking energy: -235.808 Base-Backbone interact. energy: 1.270 local terms energy: -226.284544 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.426 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -727.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.867939 (E_RNA) where: Base-Base interactions energy: -498.080 where: short stacking energy: -208.798 Base-Backbone interact. energy: -0.634 local terms energy: -229.154215 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -68.604 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: 445 Temperature: 1.150000 Total energy: -680.271551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.271551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.271551 (E_RNA) where: Base-Base interactions energy: -463.092 where: short stacking energy: -194.808 Base-Backbone interact. energy: -1.276 local terms energy: -215.903441 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -57.476 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -633.469717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.469717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.469717 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -187.479 Base-Backbone interact. energy: -0.640 local terms energy: -202.089929 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -59.382 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: 445 Temperature: 1.250000 Total energy: -501.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.084481 (E_RNA) where: Base-Base interactions energy: -315.457 where: short stacking energy: -144.925 Base-Backbone interact. energy: 0.966 local terms energy: -186.593195 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -428.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.294794 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -135.659 Base-Backbone interact. energy: -3.073 local terms energy: -173.459191 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -24.531 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -430.680251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.680251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680251 (E_RNA) where: Base-Base interactions energy: -278.661 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.461 local terms energy: -151.558809 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -18.254 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) out arg RESULTS//1/R1296-29fbd00e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -850.372576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.372576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.372576 (E_RNA) where: Base-Base interactions energy: -598.232 where: short stacking energy: -251.600 Base-Backbone interact. energy: -0.529 local terms energy: -251.612138 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -70.998 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -795.611258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.611258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.611258 (E_RNA) where: Base-Base interactions energy: -552.169 where: short stacking energy: -232.329 Base-Backbone interact. energy: 0.160 local terms energy: -243.601486 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -66.590 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: 446 Temperature: 1.000000 Total energy: -808.766635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.766635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.766635 (E_RNA) where: Base-Base interactions energy: -574.009 where: short stacking energy: -237.455 Base-Backbone interact. energy: -2.095 local terms energy: -232.662728 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -62.839 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -759.073843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.073843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.073843 (E_RNA) where: Base-Base interactions energy: -533.022 where: short stacking energy: -219.145 Base-Backbone interact. energy: -0.606 local terms energy: -225.445864 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -64.875 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -689.052053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.052053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.052053 (E_RNA) where: Base-Base interactions energy: -474.934 where: short stacking energy: -208.253 Base-Backbone interact. energy: 0.265 local terms energy: -214.382475 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -51.963 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -674.681804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.681804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.681804 (E_RNA) where: Base-Base interactions energy: -464.515 where: short stacking energy: -188.950 Base-Backbone interact. energy: -0.704 local terms energy: -209.462780 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -56.059 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -675.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.814186 (E_RNA) where: Base-Base interactions energy: -463.688 where: short stacking energy: -200.619 Base-Backbone interact. energy: -0.156 local terms energy: -211.969455 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -46.237 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -508.305470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.305470 (E_RNA) where: Base-Base interactions energy: -340.603 where: short stacking energy: -158.343 Base-Backbone interact. energy: 3.630 local terms energy: -171.332359 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -30.858 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -469.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.413403 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.074 local terms energy: -161.498065 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -420.496622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.496622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.496622 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.604 local terms energy: -183.664607 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -30.339 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)