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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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/RNA-d8c1b0d7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-d8c1b0d7/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 detecting repulsive nucl: 0, chain 0 detecting repulsive nucl: 1, chain 0 detecting repulsive nucl: 2, chain 0 detecting repulsive nucl: 3, chain 0 detecting repulsive nucl: 4, chain 0 detecting repulsive nucl: 5, chain 0 detecting repulsive nucl: 6, chain 0 detecting repulsive nucl: 7, chain 0 detecting repulsive nucl: 8, chain 0 detecting repulsive nucl: 9, chain 0 detecting repulsive nucl: 10, chain 0 detecting repulsive nucl: 11, chain 0 detecting repulsive nucl: 12, chain 0 detecting repulsive nucl: 13, chain 0 detecting repulsive nucl: 14, chain 0 detecting repulsive nucl: 15, chain 0 detecting repulsive nucl: 16, chain 0 detecting repulsive nucl: 17, chain 0 detecting repulsive nucl: 18, chain 0 detecting repulsive nucl: 19, chain 0 detecting repulsive nucl: 20, chain 0 detecting repulsive nucl: 21, chain 0 detecting repulsive nucl: 22, chain 0 chain: 1: _xxxxxxxxxxxxxxxxxxxxxxx_ setting nucl: 0, chain: 0, index: 0 as repulsive dummy assignin repulsive histogram setting nucl: 1, chain: 0, index: 1 as repulsive dummy assignin repulsive histogram setting nucl: 2, chain: 0, index: 2 as repulsive dummy assignin repulsive histogram setting nucl: 3, chain: 0, index: 3 as repulsive dummy assignin repulsive histogram setting nucl: 4, chain: 0, index: 4 as repulsive dummy assignin repulsive histogram setting nucl: 5, chain: 0, index: 5 as repulsive dummy assignin repulsive histogram setting nucl: 6, chain: 0, index: 6 as repulsive dummy assignin repulsive histogram setting nucl: 7, chain: 0, index: 7 as repulsive dummy assignin repulsive histogram setting nucl: 8, chain: 0, index: 8 as repulsive dummy assignin repulsive histogram setting nucl: 9, chain: 0, index: 9 as repulsive dummy assignin repulsive histogram setting nucl: 10, chain: 0, index: 10 as repulsive dummy assignin repulsive histogram setting nucl: 11, chain: 0, index: 11 as repulsive dummy assignin repulsive histogram setting nucl: 12, chain: 0, index: 12 as repulsive dummy assignin repulsive histogram setting nucl: 13, chain: 0, index: 13 as repulsive dummy assignin repulsive histogram setting nucl: 14, chain: 0, index: 14 as repulsive dummy assignin repulsive histogram setting nucl: 15, chain: 0, index: 15 as repulsive dummy assignin repulsive histogram setting nucl: 16, chain: 0, index: 16 as repulsive dummy assignin repulsive histogram setting nucl: 17, chain: 0, index: 17 as repulsive dummy assignin repulsive histogram setting nucl: 18, chain: 0, index: 18 as repulsive dummy assignin repulsive histogram setting nucl: 19, chain: 0, index: 19 as repulsive dummy assignin repulsive histogram setting nucl: 20, chain: 0, index: 20 as repulsive dummy assignin repulsive histogram setting nucl: 21, chain: 0, index: 21 as repulsive dummy assignin repulsive histogram setting nucl: 22, chain: 0, index: 22 as repulsive dummy assignin repulsive histogram RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 23.000000 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: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 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: 1 Temperature: 0.950000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -124.075696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075696 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.077 local terms energy: -78.859052 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -122.102034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102034 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -50.041 Base-Backbone interact. energy: -0.036 local terms energy: -71.503121 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -111.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.935811 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -38.050 Base-Backbone interact. energy: -0.126 local terms energy: -73.760178 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -12.887 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -96.831989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831989 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -34.573 Base-Backbone interact. energy: -0.095 local terms energy: -62.163452 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -6.841 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -101.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925782 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -37.568 Base-Backbone interact. energy: -0.060 local terms energy: -64.297409 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -9.103 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -84.445460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.445460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.445460 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -84.796638 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -5.557 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -84.445461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.445461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.445461 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -84.796638 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -5.557 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -84.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.182574 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -84.533751 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.358116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.358116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.358116 (E_RNA) where: Base-Base interactions energy: -24.295 where: short stacking energy: -24.295 Base-Backbone interact. energy: 1.428 local terms energy: -61.491140 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.182574 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -84.533751 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -5.378 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -115.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.057984 (E_RNA) where: Base-Base interactions energy: -49.714 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.069 local terms energy: -65.274946 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -129.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.870543 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.199 local terms energy: -69.299549 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -123.211705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.211705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.211705 (E_RNA) where: Base-Base interactions energy: -52.426 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.097 local terms energy: -70.688872 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -10.101 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -100.857215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.857215 (E_RNA) where: Base-Base interactions energy: -29.685 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.118 local terms energy: -71.053834 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -4.668 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -92.623278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.623278 (E_RNA) where: Base-Base interactions energy: -39.045 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.458 local terms energy: -53.120178 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -91.299865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.299865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.299865 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -28.521 Base-Backbone interact. energy: 1.167 local terms energy: -63.945831 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -81.608900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.608900 (E_RNA) where: Base-Base interactions energy: -18.517 where: short stacking energy: -18.517 Base-Backbone interact. energy: -0.168 local terms energy: -62.923533 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.561 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -79.681944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.681944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.681944 (E_RNA) where: Base-Base interactions energy: -28.762 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.229 local terms energy: -50.691506 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -74.965271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.965271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.965271 (E_RNA) where: Base-Base interactions energy: -26.723 where: short stacking energy: -26.723 Base-Backbone interact. energy: 0.184 local terms energy: -48.426118 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -0.414 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -84.393150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.393150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.393150 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.008 local terms energy: -57.596685 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -120.631929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631929 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -52.880 Base-Backbone interact. energy: -0.001 local terms energy: -67.750469 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -14.527 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -133.476604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.476604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.476604 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -51.743 Base-Backbone interact. energy: 0.883 local terms energy: -73.349590 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -10.073 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -112.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.613586 (E_RNA) where: Base-Base interactions energy: -43.290 where: short stacking energy: -43.290 Base-Backbone interact. energy: -0.031 local terms energy: -69.293149 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -93.107599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.107599 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.154 local terms energy: -54.963115 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: 1.610 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -98.451835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451835 (E_RNA) where: Base-Base interactions energy: -36.507 where: short stacking energy: -34.298 Base-Backbone interact. energy: 0.862 local terms energy: -62.807589 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -96.472978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.472978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472978 (E_RNA) where: Base-Base interactions energy: -31.759 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.492 local terms energy: -64.221830 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -85.016294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.016294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.016294 (E_RNA) where: Base-Base interactions energy: -28.489 where: short stacking energy: -28.489 Base-Backbone interact. energy: -0.137 local terms energy: -56.390521 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -4.300 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -88.572675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.572675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.572675 (E_RNA) where: Base-Base interactions energy: -24.328 where: short stacking energy: -22.521 Base-Backbone interact. energy: -0.117 local terms energy: -64.127559 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -87.057713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.057713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.057713 (E_RNA) where: Base-Base interactions energy: -28.612 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.813 local terms energy: -57.632831 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -5.711 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -70.012624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.012624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.012624 (E_RNA) where: Base-Base interactions energy: -18.264 where: short stacking energy: -18.264 Base-Backbone interact. energy: -0.035 local terms energy: -51.713678 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -138.419574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.419574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.419574 (E_RNA) where: Base-Base interactions energy: -57.050 where: short stacking energy: -53.335 Base-Backbone interact. energy: -0.014 local terms energy: -81.355355 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -102.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.824734 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.136 local terms energy: -58.261800 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -6.643 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: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -110.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286612 (E_RNA) where: Base-Base interactions energy: -35.277 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.126 local terms energy: -74.883630 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -91.647066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647066 (E_RNA) where: Base-Base interactions energy: -30.957 where: short stacking energy: -30.957 Base-Backbone interact. energy: -0.029 local terms energy: -60.660542 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -6.387 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -101.471392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471392 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -39.016 Base-Backbone interact. energy: 0.630 local terms energy: -63.085838 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -8.519 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -79.690581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.690581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.690581 (E_RNA) where: Base-Base interactions energy: -25.542 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.542 local terms energy: -53.607079 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -90.146181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.146181 (E_RNA) where: Base-Base interactions energy: -24.931 where: short stacking energy: -24.720 Base-Backbone interact. energy: 0.402 local terms energy: -65.616874 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -82.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.120274 (E_RNA) where: Base-Base interactions energy: -23.785 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.125 local terms energy: -58.210139 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -76.284294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.284294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.284294 (E_RNA) where: Base-Base interactions energy: -23.303 where: short stacking energy: -19.628 Base-Backbone interact. energy: 0.199 local terms energy: -53.180153 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -71.412336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.412336 (E_RNA) where: Base-Base interactions energy: -17.731 where: short stacking energy: -12.951 Base-Backbone interact. energy: -0.138 local terms energy: -53.542963 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -1.818 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -129.823550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.823550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.823550 (E_RNA) where: Base-Base interactions energy: -52.959 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.023 local terms energy: -76.841003 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -16.072 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -113.898701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.898701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.898701 (E_RNA) where: Base-Base interactions energy: -41.438 where: short stacking energy: -40.528 Base-Backbone interact. energy: 0.560 local terms energy: -73.020754 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -103.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119328 (E_RNA) where: Base-Base interactions energy: -42.017 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.051 local terms energy: -61.051723 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -113.007414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.007414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.007414 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.070 local terms energy: -67.693772 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -88.026665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.026665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.026665 (E_RNA) where: Base-Base interactions energy: -31.176 where: short stacking energy: -31.176 Base-Backbone interact. energy: 0.215 local terms energy: -57.066041 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -86.217674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.217674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.217674 (E_RNA) where: Base-Base interactions energy: -27.796 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.246 local terms energy: -58.175685 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -1.925 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -79.101151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.101151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.101151 (E_RNA) where: Base-Base interactions energy: -24.769 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.247 local terms energy: -54.084413 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -4.815 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -84.365859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.365859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.365859 (E_RNA) where: Base-Base interactions energy: -25.596 where: short stacking energy: -23.655 Base-Backbone interact. energy: -0.318 local terms energy: -58.451450 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -70.253678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.253678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.253678 (E_RNA) where: Base-Base interactions energy: -19.724 where: short stacking energy: -17.529 Base-Backbone interact. energy: 0.106 local terms energy: -50.635675 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -9.067 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 2.093 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -76.998037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.998037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.998037 (E_RNA) where: Base-Base interactions energy: -30.799 where: short stacking energy: -30.799 Base-Backbone interact. energy: -0.081 local terms energy: -46.117421 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -5.384 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -131.653029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.653029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.653029 (E_RNA) where: Base-Base interactions energy: -58.334 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.069 local terms energy: -73.250361 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.364 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -113.865433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.865433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.865433 (E_RNA) where: Base-Base interactions energy: -43.281 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.002 local terms energy: -70.581850 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -9.682 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -96.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.399311 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -33.046 Base-Backbone interact. energy: 0.298 local terms energy: -60.741544 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -109.127885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.127885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.127885 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.207 local terms energy: -63.310146 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -96.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.909182 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.224 local terms energy: -61.944362 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -82.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.755987 (E_RNA) where: Base-Base interactions energy: -27.119 where: short stacking energy: -27.119 Base-Backbone interact. energy: 0.291 local terms energy: -55.927123 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: 1.718 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -87.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922702 (E_RNA) where: Base-Base interactions energy: -30.086 where: short stacking energy: -27.880 Base-Backbone interact. energy: -0.064 local terms energy: -57.772941 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -6.199 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: 7 Temperature: 1.250000 Total energy: -89.574108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.574108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.574108 (E_RNA) where: Base-Base interactions energy: -29.381 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.169 local terms energy: -60.024819 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.166 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -78.713309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.713309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.713309 (E_RNA) where: Base-Base interactions energy: -21.603 where: short stacking energy: -21.517 Base-Backbone interact. energy: -0.544 local terms energy: -56.566131 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -79.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.356932 (E_RNA) where: Base-Base interactions energy: -21.565 where: short stacking energy: -21.565 Base-Backbone interact. energy: -0.290 local terms energy: -57.501943 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -117.729315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.729315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.729315 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.089 local terms energy: -74.365021 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.246 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -114.511178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.511178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.511178 (E_RNA) where: Base-Base interactions energy: -46.456 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.203 local terms energy: -67.852135 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -115.052481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052481 (E_RNA) where: Base-Base interactions energy: -48.464 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.164 local terms energy: -66.424545 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -10.221 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -96.630000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.630000 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.012 local terms energy: -63.860005 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -96.121820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.121820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.121820 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.074 local terms energy: -63.226457 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -85.011993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.011993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.011993 (E_RNA) where: Base-Base interactions energy: -27.650 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.374 local terms energy: -56.987046 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -4.903 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: 8 Temperature: 1.200000 Total energy: -90.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.618555 (E_RNA) where: Base-Base interactions energy: -30.367 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.580 local terms energy: -59.672373 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -82.000811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.000811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.000811 (E_RNA) where: Base-Base interactions energy: -24.866 where: short stacking energy: -26.936 Base-Backbone interact. energy: -0.669 local terms energy: -56.465849 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -71.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.814539 (E_RNA) where: Base-Base interactions energy: -12.419 where: short stacking energy: -12.419 Base-Backbone interact. energy: -0.083 local terms energy: -59.312264 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -65.018695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.018695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.018695 (E_RNA) where: Base-Base interactions energy: -18.888 where: short stacking energy: -18.888 Base-Backbone interact. energy: 0.364 local terms energy: -46.495394 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: 3.554 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -115.379180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.379180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.379180 (E_RNA) where: Base-Base interactions energy: -40.296 where: short stacking energy: -40.296 Base-Backbone interact. energy: -0.384 local terms energy: -74.699442 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -118.901811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.901811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.901811 (E_RNA) where: Base-Base interactions energy: -47.937 where: short stacking energy: -47.199 Base-Backbone interact. energy: -0.003 local terms energy: -70.961702 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -12.522 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -105.925381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.925381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.925381 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.048 local terms energy: -62.332321 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -112.273172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.273172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.273172 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -39.052 Base-Backbone interact. energy: -0.075 local terms energy: -73.246087 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -101.075424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.075424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.075424 (E_RNA) where: Base-Base interactions energy: -39.381 where: short stacking energy: -39.381 Base-Backbone interact. energy: 0.925 local terms energy: -62.619952 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -90.087331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087331 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -31.330 Base-Backbone interact. energy: -0.182 local terms energy: -58.394979 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -3.860 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: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -84.225200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.225200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.225200 (E_RNA) where: Base-Base interactions energy: -28.082 where: short stacking energy: -21.888 Base-Backbone interact. energy: -0.289 local terms energy: -55.854027 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -7.930 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -77.744640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.744640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.744640 (E_RNA) where: Base-Base interactions energy: -26.095 where: short stacking energy: -22.154 Base-Backbone interact. energy: 0.168 local terms energy: -51.817791 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -3.222 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -75.382200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.382200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.382200 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -18.280 Base-Backbone interact. energy: -0.656 local terms energy: -55.575461 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -0.388 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -70.885900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.885900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.885900 (E_RNA) where: Base-Base interactions energy: -15.214 where: short stacking energy: -13.562 Base-Backbone interact. energy: -0.174 local terms energy: -55.497369 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -129.026005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.026005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.026005 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -52.311 Base-Backbone interact. energy: -0.095 local terms energy: -76.619884 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -15.968 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -103.945582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.945582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.945582 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.187 local terms energy: -68.010787 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -114.942513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.942513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.942513 (E_RNA) where: Base-Base interactions energy: -41.779 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.511 local terms energy: -72.652178 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -82.146149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146149 (E_RNA) where: Base-Base interactions energy: -27.007 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.148 local terms energy: -54.990985 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -95.595167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.595167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.595167 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.071 local terms energy: -58.621659 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -98.223727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.223727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.223727 (E_RNA) where: Base-Base interactions energy: -32.654 where: short stacking energy: -32.654 Base-Backbone interact. energy: 0.504 local terms energy: -66.073590 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -8.863 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -78.812799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.812799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.812799 (E_RNA) where: Base-Base interactions energy: -22.128 where: short stacking energy: -23.131 Base-Backbone interact. energy: -0.157 local terms energy: -56.527549 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -79.868935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.868935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.868935 (E_RNA) where: Base-Base interactions energy: -27.437 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.171 local terms energy: -52.260822 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -2.376 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: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -73.331568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.331568 (E_RNA) where: Base-Base interactions energy: -17.323 where: short stacking energy: -17.074 Base-Backbone interact. energy: -0.022 local terms energy: -55.986895 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -2.717 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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -77.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.151918 (E_RNA) where: Base-Base interactions energy: -24.966 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.725 local terms energy: -51.460254 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.821582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.821582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.821582 (E_RNA) where: Base-Base interactions energy: -45.288 where: short stacking energy: -45.288 Base-Backbone interact. energy: -0.836 local terms energy: -62.698264 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -10.662 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -115.966033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.966033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.966033 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.710 local terms energy: -69.858807 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -96.264805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.264805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.264805 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.258 local terms energy: -58.681687 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -95.778448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.778448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.778448 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -32.529 Base-Backbone interact. energy: -2.020 local terms energy: -58.086977 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -2.677 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -83.482678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.482678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.482678 (E_RNA) where: Base-Base interactions energy: -17.548 where: short stacking energy: -17.739 Base-Backbone interact. energy: -0.054 local terms energy: -65.880752 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -88.753606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.753606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.753606 (E_RNA) where: Base-Base interactions energy: -30.681 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.710 local terms energy: -57.363040 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -87.376692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.376692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.376692 (E_RNA) where: Base-Base interactions energy: -22.565 where: short stacking energy: -22.279 Base-Backbone interact. energy: -0.277 local terms energy: -64.535005 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -3.714 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: 11 Temperature: 1.250000 Total energy: -70.929542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.929542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.929542 (E_RNA) where: Base-Base interactions energy: -12.422 where: short stacking energy: -11.422 Base-Backbone interact. energy: -0.942 local terms energy: -57.566104 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -78.958799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.958799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.958799 (E_RNA) where: Base-Base interactions energy: -21.460 where: short stacking energy: -18.735 Base-Backbone interact. energy: -0.539 local terms energy: -56.960214 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -1.886 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: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -65.149528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.149528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.149528 (E_RNA) where: Base-Base interactions energy: -22.875 where: short stacking energy: -18.806 Base-Backbone interact. energy: -0.404 local terms energy: -41.870186 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -2.730 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -111.075329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.075329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.075329 (E_RNA) where: Base-Base interactions energy: -40.948 where: short stacking energy: -39.321 Base-Backbone interact. energy: -1.000 local terms energy: -69.127610 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -10.543 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: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -123.302612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.302612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.302612 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -48.672 Base-Backbone interact. energy: 0.016 local terms energy: -71.251789 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -90.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.895278 (E_RNA) where: Base-Base interactions energy: -30.450 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.048 local terms energy: -60.397121 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -105.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287927 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -35.721 Base-Backbone interact. energy: -0.226 local terms energy: -67.429158 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -96.477147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.477147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.477147 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.300 local terms energy: -61.367634 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -86.086623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.086623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.086623 (E_RNA) where: Base-Base interactions energy: -26.847 where: short stacking energy: -26.409 Base-Backbone interact. energy: -0.244 local terms energy: -58.995742 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -76.570000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.570000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.570000 (E_RNA) where: Base-Base interactions energy: -27.267 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.289 local terms energy: -49.013704 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -2.661 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: 12 Temperature: 1.250000 Total energy: -77.997365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.997365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.997365 (E_RNA) where: Base-Base interactions energy: -24.561 where: short stacking energy: -24.561 Base-Backbone interact. energy: -0.151 local terms energy: -53.285784 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 0.705 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: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -71.060476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.060476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.060476 (E_RNA) where: Base-Base interactions energy: -22.359 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.249 local terms energy: -48.452256 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -0.759 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: 12 Temperature: 1.350000 Total energy: -82.120484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.120484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.120484 (E_RNA) where: Base-Base interactions energy: -24.397 where: short stacking energy: -24.397 Base-Backbone interact. energy: -0.175 local terms energy: -57.548471 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -133.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.991342 (E_RNA) where: Base-Base interactions energy: -48.935 where: short stacking energy: -46.513 Base-Backbone interact. energy: -0.155 local terms energy: -84.901974 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -108.475622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.475622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.475622 (E_RNA) where: Base-Base interactions energy: -44.044 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.025 local terms energy: -64.406858 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -11.189 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -113.962910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.962910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.962910 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.127 local terms energy: -72.904584 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -5.254 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -97.624383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.624383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624383 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -36.028 Base-Backbone interact. energy: 0.067 local terms energy: -61.663179 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -4.053 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: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -101.711233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.711233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.711233 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.080 local terms energy: -62.099709 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -7.519 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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -88.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.909398 (E_RNA) where: Base-Base interactions energy: -31.719 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.015 local terms energy: -57.174860 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -78.527877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.527877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.527877 (E_RNA) where: Base-Base interactions energy: -27.225 where: short stacking energy: -26.354 Base-Backbone interact. energy: -0.485 local terms energy: -50.817704 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -8.818 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: 4.557 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -77.433573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.433573 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -25.362 Base-Backbone interact. energy: -0.259 local terms energy: -44.991354 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -1.444 tors. eta vs tors. theta energy: -5.735 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: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -77.586599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.586599 (E_RNA) where: Base-Base interactions energy: -29.330 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.512 local terms energy: -47.745049 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: 1.311 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -76.581744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.581744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.581744 (E_RNA) where: Base-Base interactions energy: -20.994 where: short stacking energy: -19.761 Base-Backbone interact. energy: -0.039 local terms energy: -55.548814 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -1.950 tors. eta vs tors. theta energy: -10.937 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: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -112.112838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.112838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.112838 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.010 local terms energy: -59.898691 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -5.395 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -116.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.996219 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -36.922 Base-Backbone interact. energy: -0.032 local terms energy: -78.275648 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -114.347758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.347758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.347758 (E_RNA) where: Base-Base interactions energy: -46.426 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.229 local terms energy: -67.692455 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -7.518 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -90.543218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.543218 (E_RNA) where: Base-Base interactions energy: -33.288 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.229 local terms energy: -57.025989 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -106.882011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.882011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.882011 (E_RNA) where: Base-Base interactions energy: -41.013 where: short stacking energy: -41.013 Base-Backbone interact. energy: -0.181 local terms energy: -65.687879 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -89.391867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.391867 (E_RNA) where: Base-Base interactions energy: -27.630 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.147 local terms energy: -61.614912 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -2.208 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -82.430526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.430526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.430526 (E_RNA) where: Base-Base interactions energy: -31.985 where: short stacking energy: -29.547 Base-Backbone interact. energy: -0.220 local terms energy: -50.225603 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: 0.447 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: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -78.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.030771 (E_RNA) where: Base-Base interactions energy: -17.171 where: short stacking energy: -17.171 Base-Backbone interact. energy: -0.236 local terms energy: -60.623955 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -69.333481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.333481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.333481 (E_RNA) where: Base-Base interactions energy: -25.068 where: short stacking energy: -20.367 Base-Backbone interact. energy: 1.348 local terms energy: -45.613541 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: 7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -77.622493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.622493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.622493 (E_RNA) where: Base-Base interactions energy: -28.166 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.327 local terms energy: -49.129956 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -99.154121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154121 (E_RNA) where: Base-Base interactions energy: -34.900 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.997 local terms energy: -63.256965 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -126.123504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.123504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.123504 (E_RNA) where: Base-Base interactions energy: -49.049 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.007 local terms energy: -77.067152 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -98.422879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.422879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.422879 (E_RNA) where: Base-Base interactions energy: -39.048 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.095 local terms energy: -59.279823 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -9.150 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -95.364154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.364154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.364154 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -37.964 Base-Backbone interact. energy: -0.074 local terms energy: -57.212150 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -1.633 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: 15 Temperature: 1.100000 Total energy: -92.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665935 (E_RNA) where: Base-Base interactions energy: -31.805 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.375 local terms energy: -60.486044 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -2.875 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -82.638466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.638466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.638466 (E_RNA) where: Base-Base interactions energy: -26.165 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.100 local terms energy: -56.373540 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -83.401787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.401787 (E_RNA) where: Base-Base interactions energy: -25.560 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.626 local terms energy: -57.216681 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -77.607637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.607637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.607637 (E_RNA) where: Base-Base interactions energy: -20.633 where: short stacking energy: -20.633 Base-Backbone interact. energy: -0.118 local terms energy: -56.856534 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -74.894021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.894021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.894021 (E_RNA) where: Base-Base interactions energy: -19.974 where: short stacking energy: -19.974 Base-Backbone interact. energy: -0.054 local terms energy: -54.865941 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -68.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.929930 (E_RNA) where: Base-Base interactions energy: -14.457 where: short stacking energy: -14.457 Base-Backbone interact. energy: 0.254 local terms energy: -54.726491 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: 0.470 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: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -122.941122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.941122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.941122 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.314 local terms energy: -70.761032 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -114.863577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.863577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.863577 (E_RNA) where: Base-Base interactions energy: -45.060 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.008 local terms energy: -69.795164 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -110.978965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.978965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.978965 (E_RNA) where: Base-Base interactions energy: -37.960 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.019 local terms energy: -73.000138 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -10.080 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: 16 Temperature: 1.050000 Total energy: -97.355124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.355124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.355124 (E_RNA) where: Base-Base interactions energy: -34.245 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.165 local terms energy: -62.945140 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -6.361 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: 16 Temperature: 1.100000 Total energy: -94.524494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.524494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.524494 (E_RNA) where: Base-Base interactions energy: -31.873 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.116 local terms energy: -62.535883 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -4.000 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -93.316543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.316543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.316543 (E_RNA) where: Base-Base interactions energy: -28.711 where: short stacking energy: -28.711 Base-Backbone interact. energy: 0.440 local terms energy: -65.044735 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -76.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.808486 (E_RNA) where: Base-Base interactions energy: -22.946 where: short stacking energy: -22.946 Base-Backbone interact. energy: -0.908 local terms energy: -52.954219 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -84.027237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027237 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -24.293 Base-Backbone interact. energy: -0.350 local terms energy: -59.384582 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -82.902141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.902141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.902141 (E_RNA) where: Base-Base interactions energy: -24.524 where: short stacking energy: -23.466 Base-Backbone interact. energy: -0.048 local terms energy: -58.329559 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -70.732373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.732373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.732373 (E_RNA) where: Base-Base interactions energy: -16.448 where: short stacking energy: -14.745 Base-Backbone interact. energy: -0.406 local terms energy: -53.878345 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -116.072337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072337 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.211 local terms energy: -71.112718 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -133.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.944512 (E_RNA) where: Base-Base interactions energy: -57.116 where: short stacking energy: -57.116 Base-Backbone interact. energy: -0.009 local terms energy: -76.819424 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -15.046 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -123.388052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.388052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.388052 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -48.286 Base-Backbone interact. energy: 0.433 local terms energy: -75.545135 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -14.711 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -102.136623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.136623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136623 (E_RNA) where: Base-Base interactions energy: -37.395 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.136 local terms energy: -64.605914 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -7.538 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -94.501047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.501047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.501047 (E_RNA) where: Base-Base interactions energy: -30.904 where: short stacking energy: -30.904 Base-Backbone interact. energy: -0.194 local terms energy: -63.402812 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -0.327 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: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -84.352949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.352949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.352949 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -34.681 Base-Backbone interact. energy: -0.216 local terms energy: -49.455824 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -83.200163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.200163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.200163 (E_RNA) where: Base-Base interactions energy: -22.792 where: short stacking energy: -22.792 Base-Backbone interact. energy: 0.267 local terms energy: -60.675173 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -8.147 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: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -83.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.380061 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -31.577 Base-Backbone interact. energy: -0.537 local terms energy: -51.213208 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -75.506182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.506182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.506182 (E_RNA) where: Base-Base interactions energy: -20.713 where: short stacking energy: -20.713 Base-Backbone interact. energy: -0.108 local terms energy: -54.685067 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -0.678 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -84.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.812354 (E_RNA) where: Base-Base interactions energy: -30.634 where: short stacking energy: -29.829 Base-Backbone interact. energy: 1.270 local terms energy: -55.448510 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -6.987 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: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -121.748775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748775 (E_RNA) where: Base-Base interactions energy: -46.743 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.019 local terms energy: -74.987010 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -125.604106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.604106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.604106 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -46.645 Base-Backbone interact. energy: -0.026 local terms energy: -77.449089 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -118.567797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567797 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -44.101 Base-Backbone interact. energy: 0.112 local terms energy: -74.579048 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -11.357 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -111.574515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574515 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -41.513 Base-Backbone interact. energy: -0.173 local terms energy: -69.888239 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -99.369874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.369874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.369874 (E_RNA) where: Base-Base interactions energy: -39.030 where: short stacking energy: -40.030 Base-Backbone interact. energy: -0.148 local terms energy: -60.192323 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -92.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.547037 (E_RNA) where: Base-Base interactions energy: -30.760 where: short stacking energy: -30.514 Base-Backbone interact. energy: -0.238 local terms energy: -61.549068 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -83.163110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.163110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.163110 (E_RNA) where: Base-Base interactions energy: -22.578 where: short stacking energy: -22.578 Base-Backbone interact. energy: -0.175 local terms energy: -60.410553 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -88.591127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.591127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.591127 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.481 local terms energy: -57.085389 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -76.397905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.397905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.397905 (E_RNA) where: Base-Base interactions energy: -29.640 where: short stacking energy: -29.640 Base-Backbone interact. energy: -0.101 local terms energy: -46.657452 where: bonds (distance) C4'-P energy: -9.046 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -76.548696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.548696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.548696 (E_RNA) where: Base-Base interactions energy: -24.175 where: short stacking energy: -24.175 Base-Backbone interact. energy: -0.196 local terms energy: -52.177380 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -125.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.854500 (E_RNA) where: Base-Base interactions energy: -49.793 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.280 local terms energy: -75.780868 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -111.108575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.108575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.108575 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -44.724 Base-Backbone interact. energy: -0.054 local terms energy: -66.330399 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -9.941 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: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -109.343183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.343183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.343183 (E_RNA) where: Base-Base interactions energy: -43.671 where: short stacking energy: -43.468 Base-Backbone interact. energy: -0.023 local terms energy: -65.649224 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -9.669 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -105.515618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.515618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.515618 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.170 local terms energy: -66.084630 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -93.501657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.501657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.501657 (E_RNA) where: Base-Base interactions energy: -33.614 where: short stacking energy: -32.103 Base-Backbone interact. energy: -0.179 local terms energy: -59.709097 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -78.460757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.460757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.460757 (E_RNA) where: Base-Base interactions energy: -21.663 where: short stacking energy: -21.663 Base-Backbone interact. energy: -0.218 local terms energy: -56.579765 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -90.553109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553109 (E_RNA) where: Base-Base interactions energy: -31.982 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.173 local terms energy: -58.398806 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -7.503 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: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -70.910932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.910932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.910932 (E_RNA) where: Base-Base interactions energy: -17.931 where: short stacking energy: -17.223 Base-Backbone interact. energy: -0.493 local terms energy: -52.486442 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: 6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -78.484836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.484836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.484836 (E_RNA) where: Base-Base interactions energy: -24.942 where: short stacking energy: -21.229 Base-Backbone interact. energy: -0.287 local terms energy: -53.256392 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -68.003928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.003928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.003928 (E_RNA) where: Base-Base interactions energy: -17.200 where: short stacking energy: -17.200 Base-Backbone interact. energy: 0.354 local terms energy: -51.157528 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -121.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.365072 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -47.119 Base-Backbone interact. energy: -0.215 local terms energy: -74.031120 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -105.362180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.362180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.362180 (E_RNA) where: Base-Base interactions energy: -41.019 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.092 local terms energy: -64.251524 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -98.152477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.152477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152477 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.285 local terms energy: -62.866798 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -99.918970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.918970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.918970 (E_RNA) where: Base-Base interactions energy: -34.836 where: short stacking energy: -34.036 Base-Backbone interact. energy: -0.136 local terms energy: -64.946663 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -8.961 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: 20 Temperature: 1.100000 Total energy: -91.728594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.728594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.728594 (E_RNA) where: Base-Base interactions energy: -29.913 where: short stacking energy: -29.913 Base-Backbone interact. energy: 0.727 local terms energy: -62.542575 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -4.121 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -101.905465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.905465 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -39.772 Base-Backbone interact. energy: -0.139 local terms energy: -61.348827 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -85.550574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.550574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.550574 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -33.779 Base-Backbone interact. energy: -0.076 local terms energy: -51.695997 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -5.968 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: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -79.014672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.014672 (E_RNA) where: Base-Base interactions energy: -20.605 where: short stacking energy: -20.605 Base-Backbone interact. energy: -0.161 local terms energy: -58.247818 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -3.461 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -82.443914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.443914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.443914 (E_RNA) where: Base-Base interactions energy: -28.283 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.058 local terms energy: -54.102181 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -70.664703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.664703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.664703 (E_RNA) where: Base-Base interactions energy: -11.788 where: short stacking energy: -11.653 Base-Backbone interact. energy: -0.193 local terms energy: -58.683475 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -0.218 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -113.476740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.476740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.476740 (E_RNA) where: Base-Base interactions energy: -45.641 where: short stacking energy: -46.409 Base-Backbone interact. energy: -0.657 local terms energy: -67.178205 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -8.816 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -111.791833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.791833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.791833 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.245 local terms energy: -69.612796 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -114.866085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.866085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.866085 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.303 local terms energy: -72.126980 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -97.623174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.623174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.623174 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.705 local terms energy: -63.107391 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -93.939545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.939545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.939545 (E_RNA) where: Base-Base interactions energy: -33.485 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.071 local terms energy: -60.384090 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -5.845 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -83.510107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.510107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.510107 (E_RNA) where: Base-Base interactions energy: -27.165 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.188 local terms energy: -56.157794 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -10.326 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: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -82.289197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.289197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.289197 (E_RNA) where: Base-Base interactions energy: -28.834 where: short stacking energy: -28.506 Base-Backbone interact. energy: -1.238 local terms energy: -52.216797 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -3.094 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -81.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979479 (E_RNA) where: Base-Base interactions energy: -26.495 where: short stacking energy: -26.495 Base-Backbone interact. energy: -0.131 local terms energy: -55.353679 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -69.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.390900 (E_RNA) where: Base-Base interactions energy: -17.330 where: short stacking energy: -17.330 Base-Backbone interact. energy: -0.076 local terms energy: -51.985183 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -75.702674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.702674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.702674 (E_RNA) where: Base-Base interactions energy: -24.539 where: short stacking energy: -24.356 Base-Backbone interact. energy: -0.108 local terms energy: -51.056151 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -114.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565171 (E_RNA) where: Base-Base interactions energy: -39.638 where: short stacking energy: -39.638 Base-Backbone interact. energy: -0.125 local terms energy: -74.802733 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -122.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.398764 (E_RNA) where: Base-Base interactions energy: -53.629 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.242 local terms energy: -68.527543 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -113.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.437524 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.112 local terms energy: -64.297386 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -10.463 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -102.450388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.450388 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -42.666 Base-Backbone interact. energy: -0.081 local terms energy: -59.702514 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -8.333 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -97.545588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.545588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.545588 (E_RNA) where: Base-Base interactions energy: -33.945 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.131 local terms energy: -63.470399 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -9.217 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -87.754753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.754753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.754753 (E_RNA) where: Base-Base interactions energy: -27.181 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.113 local terms energy: -60.460659 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -5.049 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: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -85.647845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.647845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.647845 (E_RNA) where: Base-Base interactions energy: -23.940 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.230 local terms energy: -61.477446 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -79.368137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.368137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.368137 (E_RNA) where: Base-Base interactions energy: -17.511 where: short stacking energy: -17.511 Base-Backbone interact. energy: -0.149 local terms energy: -61.708128 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.981 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -75.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.227993 (E_RNA) where: Base-Base interactions energy: -26.410 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.328 local terms energy: -48.489773 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 1.875 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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -70.415891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.415891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.415891 (E_RNA) where: Base-Base interactions energy: -20.773 where: short stacking energy: -20.773 Base-Backbone interact. energy: -0.088 local terms energy: -49.555265 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: 4.438 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: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -122.486555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486555 (E_RNA) where: Base-Base interactions energy: -46.610 where: short stacking energy: -42.932 Base-Backbone interact. energy: -0.944 local terms energy: -74.931964 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -123.041048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041048 (E_RNA) where: Base-Base interactions energy: -44.982 where: short stacking energy: -45.082 Base-Backbone interact. energy: -0.162 local terms energy: -77.897923 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -9.184 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -99.671917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.671917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.671917 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.039 local terms energy: -57.029644 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -7.454 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -98.077752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.077752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.077752 (E_RNA) where: Base-Base interactions energy: -36.976 where: short stacking energy: -36.494 Base-Backbone interact. energy: 0.473 local terms energy: -61.574795 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -103.210323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.210323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.210323 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -36.952 Base-Backbone interact. energy: 0.525 local terms energy: -67.116450 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -11.681 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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -93.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044255 (E_RNA) where: Base-Base interactions energy: -31.531 where: short stacking energy: -32.222 Base-Backbone interact. energy: -0.945 local terms energy: -60.568285 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -77.974997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.974997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.974997 (E_RNA) where: Base-Base interactions energy: -23.048 where: short stacking energy: -22.510 Base-Backbone interact. energy: -0.889 local terms energy: -54.037609 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: 4.058 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -78.488770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.488770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.488770 (E_RNA) where: Base-Base interactions energy: -26.309 where: short stacking energy: -26.835 Base-Backbone interact. energy: -0.298 local terms energy: -51.881527 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -0.600 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: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -75.188481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.188481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.188481 (E_RNA) where: Base-Base interactions energy: -22.267 where: short stacking energy: -22.267 Base-Backbone interact. energy: -0.027 local terms energy: -52.894164 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -3.359 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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -67.419554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.419554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.419554 (E_RNA) where: Base-Base interactions energy: -11.548 where: short stacking energy: -11.548 Base-Backbone interact. energy: -0.407 local terms energy: -55.464044 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -116.748523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748523 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -43.147 Base-Backbone interact. energy: -0.069 local terms energy: -73.532191 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -10.629 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -112.417039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.417039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.417039 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -38.747 Base-Backbone interact. energy: -0.087 local terms energy: -70.772255 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -98.918626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.918626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.918626 (E_RNA) where: Base-Base interactions energy: -30.268 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.037 local terms energy: -68.613803 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -13.767 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -95.628802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.628802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.628802 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -35.970 Base-Backbone interact. energy: -0.235 local terms energy: -59.649500 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -90.606338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.606338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.606338 (E_RNA) where: Base-Base interactions energy: -31.122 where: short stacking energy: -31.122 Base-Backbone interact. energy: -1.379 local terms energy: -58.105294 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -92.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.091373 (E_RNA) where: Base-Base interactions energy: -29.496 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.014 local terms energy: -62.580603 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -84.013862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.013862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.013862 (E_RNA) where: Base-Base interactions energy: -19.321 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.238 local terms energy: -64.454983 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -91.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.399705 (E_RNA) where: Base-Base interactions energy: -36.812 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.134 local terms energy: -54.453059 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -9.558 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -8.833 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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -73.388219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.388219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.388219 (E_RNA) where: Base-Base interactions energy: -26.677 where: short stacking energy: -23.620 Base-Backbone interact. energy: -0.232 local terms energy: -46.478838 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -3.400 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -81.468440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.468440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.468440 (E_RNA) where: Base-Base interactions energy: -27.199 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.283 local terms energy: -53.986669 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -127.248731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.248731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.248731 (E_RNA) where: Base-Base interactions energy: -54.105 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.138 local terms energy: -73.005585 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -9.890 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -107.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.196113 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -40.379 Base-Backbone interact. energy: -0.055 local terms energy: -66.762209 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -110.583654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.583654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.583654 (E_RNA) where: Base-Base interactions energy: -44.117 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.026 local terms energy: -66.440625 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -10.523 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -94.309625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.309625 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -31.207 Base-Backbone interact. energy: -0.847 local terms energy: -61.303901 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -4.608 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -85.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.345887 (E_RNA) where: Base-Base interactions energy: -25.129 where: short stacking energy: -25.129 Base-Backbone interact. energy: 0.100 local terms energy: -60.316580 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -4.967 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: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -90.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.924731 (E_RNA) where: Base-Base interactions energy: -27.158 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.091 local terms energy: -63.675622 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -95.824781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.824781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.824781 (E_RNA) where: Base-Base interactions energy: -29.690 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.027 local terms energy: -66.107299 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -81.993986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993986 (E_RNA) where: Base-Base interactions energy: -25.099 where: short stacking energy: -22.120 Base-Backbone interact. energy: -0.570 local terms energy: -56.324705 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -1.930 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: 25 Temperature: 1.300000 Total energy: -81.879956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.879956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.879956 (E_RNA) where: Base-Base interactions energy: -24.830 where: short stacking energy: -24.830 Base-Backbone interact. energy: -0.074 local terms energy: -56.975705 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -1.836 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -72.058123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.058123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.058123 (E_RNA) where: Base-Base interactions energy: -25.696 where: short stacking energy: -23.204 Base-Backbone interact. energy: -0.243 local terms energy: -46.119451 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -125.367975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.367975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.367975 (E_RNA) where: Base-Base interactions energy: -48.070 where: short stacking energy: -48.070 Base-Backbone interact. energy: -0.095 local terms energy: -77.203249 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -107.094385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.094385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.094385 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -41.393 Base-Backbone interact. energy: 1.350 local terms energy: -67.051726 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -101.337216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.337216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.337216 (E_RNA) where: Base-Base interactions energy: -33.913 where: short stacking energy: -33.913 Base-Backbone interact. energy: -0.210 local terms energy: -67.214221 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -2.816 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: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -102.320998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.320998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.320998 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.395 local terms energy: -63.004624 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -100.998062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.998062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.998062 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.044 local terms energy: -58.737197 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -92.687211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.687211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.687211 (E_RNA) where: Base-Base interactions energy: -35.693 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.058 local terms energy: -56.936132 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -90.017190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.017190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.017190 (E_RNA) where: Base-Base interactions energy: -30.790 where: short stacking energy: -26.026 Base-Backbone interact. energy: -0.646 local terms energy: -58.580413 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -9.869 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: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -85.939512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.939512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.939512 (E_RNA) where: Base-Base interactions energy: -34.237 where: short stacking energy: -31.805 Base-Backbone interact. energy: -1.712 local terms energy: -49.990822 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: 0.954 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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -68.123618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.123618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.123618 (E_RNA) where: Base-Base interactions energy: -20.574 where: short stacking energy: -20.560 Base-Backbone interact. energy: 1.029 local terms energy: -48.578203 where: bonds (distance) C4'-P energy: -7.132 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 1.527 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -68.947189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.947189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.947189 (E_RNA) where: Base-Base interactions energy: -12.776 where: short stacking energy: -7.939 Base-Backbone interact. energy: -0.346 local terms energy: -55.825231 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -120.096497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.096497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.096497 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -47.584 Base-Backbone interact. energy: -0.108 local terms energy: -72.404492 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -10.640 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -119.822806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.822806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.822806 (E_RNA) where: Base-Base interactions energy: -57.382 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.091 local terms energy: -62.349176 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -111.609578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.609578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.609578 (E_RNA) where: Base-Base interactions energy: -40.525 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.089 local terms energy: -70.996212 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -7.199 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -109.888231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.888231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.888231 (E_RNA) where: Base-Base interactions energy: -40.200 where: short stacking energy: -40.200 Base-Backbone interact. energy: -0.076 local terms energy: -69.612704 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -10.806 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -90.955437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.955437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.955437 (E_RNA) where: Base-Base interactions energy: -36.163 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.416 local terms energy: -54.375988 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -94.156860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.156860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.156860 (E_RNA) where: Base-Base interactions energy: -40.632 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.057 local terms energy: -53.468131 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -85.998963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998963 (E_RNA) where: Base-Base interactions energy: -25.209 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.160 local terms energy: -60.629951 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -8.064 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: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -69.533469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.533469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.533469 (E_RNA) where: Base-Base interactions energy: -18.707 where: short stacking energy: -18.907 Base-Backbone interact. energy: -0.188 local terms energy: -50.638343 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: 0.487 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -80.889145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.889145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.889145 (E_RNA) where: Base-Base interactions energy: -37.292 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.172 local terms energy: -43.424800 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -0.972 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -68.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.773829 (E_RNA) where: Base-Base interactions energy: -16.867 where: short stacking energy: -15.135 Base-Backbone interact. energy: 0.368 local terms energy: -52.274725 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: 1.892 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -121.819598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.819598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.819598 (E_RNA) where: Base-Base interactions energy: -43.020 where: short stacking energy: -43.020 Base-Backbone interact. energy: -0.017 local terms energy: -78.783464 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -13.007 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -109.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.548900 (E_RNA) where: Base-Base interactions energy: -38.179 where: short stacking energy: -37.513 Base-Backbone interact. energy: -0.055 local terms energy: -71.314902 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -105.171634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.171634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.171634 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.010 local terms energy: -70.176665 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -97.404624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.404624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404624 (E_RNA) where: Base-Base interactions energy: -40.657 where: short stacking energy: -41.093 Base-Backbone interact. energy: 0.905 local terms energy: -57.652857 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -8.661 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -89.898246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898246 (E_RNA) where: Base-Base interactions energy: -26.240 where: short stacking energy: -26.742 Base-Backbone interact. energy: 0.521 local terms energy: -64.179256 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -79.366862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.366862 (E_RNA) where: Base-Base interactions energy: -30.745 where: short stacking energy: -30.745 Base-Backbone interact. energy: 0.378 local terms energy: -49.000187 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -4.102 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: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -82.103952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.103952 (E_RNA) where: Base-Base interactions energy: -24.406 where: short stacking energy: -24.406 Base-Backbone interact. energy: 0.898 local terms energy: -58.596701 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -78.905662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.905662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.905662 (E_RNA) where: Base-Base interactions energy: -26.084 where: short stacking energy: -25.564 Base-Backbone interact. energy: -0.319 local terms energy: -52.501802 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -75.577699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.577699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.577699 (E_RNA) where: Base-Base interactions energy: -27.153 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.031 local terms energy: -48.393541 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -71.102688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.102688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.102688 (E_RNA) where: Base-Base interactions energy: -24.338 where: short stacking energy: -24.641 Base-Backbone interact. energy: -0.178 local terms energy: -46.587233 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -1.520 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -116.221211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.221211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.221211 (E_RNA) where: Base-Base interactions energy: -45.374 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.036 local terms energy: -70.810758 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -8.108 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -111.101600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.101600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.101600 (E_RNA) where: Base-Base interactions energy: -43.358 where: short stacking energy: -43.358 Base-Backbone interact. energy: -0.174 local terms energy: -67.569758 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -10.750 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -110.351028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.351028 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.245 local terms energy: -69.018478 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -5.887 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -106.992766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.992766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.992766 (E_RNA) where: Base-Base interactions energy: -36.073 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.418 local terms energy: -70.501611 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -89.269335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.269335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.269335 (E_RNA) where: Base-Base interactions energy: -27.751 where: short stacking energy: -27.751 Base-Backbone interact. energy: -0.423 local terms energy: -61.095419 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -2.384 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -82.598249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.598249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.598249 (E_RNA) where: Base-Base interactions energy: -23.827 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.104 local terms energy: -58.667530 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -82.079364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.079364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.079364 (E_RNA) where: Base-Base interactions energy: -21.100 where: short stacking energy: -20.367 Base-Backbone interact. energy: 0.533 local terms energy: -61.512072 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -5.874 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -77.533867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.533867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.533867 (E_RNA) where: Base-Base interactions energy: -23.443 where: short stacking energy: -23.443 Base-Backbone interact. energy: -0.152 local terms energy: -53.939172 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -68.228715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.228715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.228715 (E_RNA) where: Base-Base interactions energy: -19.102 where: short stacking energy: -19.102 Base-Backbone interact. energy: -0.357 local terms energy: -48.769273 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -73.832324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.832324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.832324 (E_RNA) where: Base-Base interactions energy: -26.869 where: short stacking energy: -25.993 Base-Backbone interact. energy: 0.671 local terms energy: -47.633836 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 2.015 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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -116.483336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.483336 (E_RNA) where: Base-Base interactions energy: -40.858 where: short stacking energy: -40.858 Base-Backbone interact. energy: -0.105 local terms energy: -75.520171 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -114.246483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.246483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.246483 (E_RNA) where: Base-Base interactions energy: -50.697 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.176 local terms energy: -63.374046 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -116.823193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.823193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.823193 (E_RNA) where: Base-Base interactions energy: -46.926 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.246 local terms energy: -69.651386 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -91.078233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.078233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.078233 (E_RNA) where: Base-Base interactions energy: -30.279 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.778 local terms energy: -60.021046 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -0.526 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -92.835610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835610 (E_RNA) where: Base-Base interactions energy: -25.720 where: short stacking energy: -25.720 Base-Backbone interact. energy: -0.391 local terms energy: -66.724210 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -86.871973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.871973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.871973 (E_RNA) where: Base-Base interactions energy: -23.562 where: short stacking energy: -23.562 Base-Backbone interact. energy: -0.004 local terms energy: -63.305618 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -87.245942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.245942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.245942 (E_RNA) where: Base-Base interactions energy: -29.565 where: short stacking energy: -27.801 Base-Backbone interact. energy: -0.189 local terms energy: -57.492653 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -80.095465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.095465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.095465 (E_RNA) where: Base-Base interactions energy: -20.149 where: short stacking energy: -19.046 Base-Backbone interact. energy: -0.189 local terms energy: -59.757062 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 0.611 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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -71.149122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.149122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.149122 (E_RNA) where: Base-Base interactions energy: -22.628 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.234 local terms energy: -48.286565 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -67.747556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.747556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.747556 (E_RNA) where: Base-Base interactions energy: -19.231 where: short stacking energy: -18.660 Base-Backbone interact. energy: -0.966 local terms energy: -47.550350 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -133.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662968 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -50.519 Base-Backbone interact. energy: -0.002 local terms energy: -83.141924 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -116.430551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.430551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.430551 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -48.202 Base-Backbone interact. energy: -0.042 local terms energy: -68.263948 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -10.810 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: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -102.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066077 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -34.760 Base-Backbone interact. energy: -0.270 local terms energy: -65.590060 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -10.345 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -98.105959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.105959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.105959 (E_RNA) where: Base-Base interactions energy: -36.978 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.324 local terms energy: -60.803657 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -90.556562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.556562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.556562 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.873 local terms energy: -54.752770 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -84.499590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.499590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.499590 (E_RNA) where: Base-Base interactions energy: -24.088 where: short stacking energy: -24.088 Base-Backbone interact. energy: -0.222 local terms energy: -60.189335 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -87.731812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.731812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.731812 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -29.808 Base-Backbone interact. energy: -1.005 local terms energy: -55.797953 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -78.269758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.269758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.269758 (E_RNA) where: Base-Base interactions energy: -19.205 where: short stacking energy: -19.205 Base-Backbone interact. energy: -0.122 local terms energy: -58.942899 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -2.647 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: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -65.668826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.668826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.668826 (E_RNA) where: Base-Base interactions energy: -18.037 where: short stacking energy: -16.736 Base-Backbone interact. energy: -0.110 local terms energy: -47.521592 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: 3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -69.547331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.547331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.547331 (E_RNA) where: Base-Base interactions energy: -15.926 where: short stacking energy: -15.926 Base-Backbone interact. energy: -0.272 local terms energy: -53.350050 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: 4.277 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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -115.723121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723121 (E_RNA) where: Base-Base interactions energy: -43.779 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.546 local terms energy: -71.398404 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -7.899 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -123.483335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.483335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483335 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.044 local terms energy: -74.409768 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -98.681252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.681252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.681252 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -33.802 Base-Backbone interact. energy: -0.005 local terms energy: -64.874709 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -6.926 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: 32 Temperature: 1.050000 Total energy: -90.971821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.971821 (E_RNA) where: Base-Base interactions energy: -25.645 where: short stacking energy: -25.623 Base-Backbone interact. energy: 0.244 local terms energy: -65.571380 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -105.773498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.773498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.773498 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.183 local terms energy: -66.224328 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -90.108032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.108032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.108032 (E_RNA) where: Base-Base interactions energy: -33.521 where: short stacking energy: -31.681 Base-Backbone interact. energy: 0.113 local terms energy: -56.699995 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: 1.059 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: 32 Temperature: 1.200000 Total energy: -98.210734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210734 (E_RNA) where: Base-Base interactions energy: -36.144 where: short stacking energy: -35.694 Base-Backbone interact. energy: 0.293 local terms energy: -62.359635 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -7.454 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -75.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.147036 (E_RNA) where: Base-Base interactions energy: -18.582 where: short stacking energy: -18.582 Base-Backbone interact. energy: -0.041 local terms energy: -56.524002 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -71.775317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.775317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.775317 (E_RNA) where: Base-Base interactions energy: -28.294 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.223 local terms energy: -43.257930 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -72.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.249581 (E_RNA) where: Base-Base interactions energy: -17.941 where: short stacking energy: -17.941 Base-Backbone interact. energy: -0.576 local terms energy: -53.732983 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -128.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.827201 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.001 local terms energy: -71.653200 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -13.471 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -118.552784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.552784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.552784 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -41.545 Base-Backbone interact. energy: -1.890 local terms energy: -70.231235 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -96.136169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.136169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.136169 (E_RNA) where: Base-Base interactions energy: -34.103 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.091 local terms energy: -61.942003 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -101.512975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.512975 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.094 local terms energy: -66.261413 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.988 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -83.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.763105 (E_RNA) where: Base-Base interactions energy: -23.233 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.303 local terms energy: -60.227661 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -81.766367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766367 (E_RNA) where: Base-Base interactions energy: -27.679 where: short stacking energy: -27.679 Base-Backbone interact. energy: 0.241 local terms energy: -54.328697 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -98.286405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.286405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286405 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.034 local terms energy: -56.474084 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -75.948055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.948055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.948055 (E_RNA) where: Base-Base interactions energy: -21.809 where: short stacking energy: -19.677 Base-Backbone interact. energy: -0.281 local terms energy: -53.857341 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -77.500193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.500193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.500193 (E_RNA) where: Base-Base interactions energy: -24.669 where: short stacking energy: -23.716 Base-Backbone interact. energy: -0.273 local terms energy: -52.558557 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -75.445263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.445263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.445263 (E_RNA) where: Base-Base interactions energy: -20.797 where: short stacking energy: -21.559 Base-Backbone interact. energy: -0.310 local terms energy: -54.337459 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: 3.143 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -113.929026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.929026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.929026 (E_RNA) where: Base-Base interactions energy: -45.660 where: short stacking energy: -46.122 Base-Backbone interact. energy: -0.008 local terms energy: -68.261214 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -9.352 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -115.499170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.499170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.499170 (E_RNA) where: Base-Base interactions energy: -42.296 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.002 local terms energy: -73.200777 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -108.834630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.834630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.834630 (E_RNA) where: Base-Base interactions energy: -48.126 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.303 local terms energy: -60.405842 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -98.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.622364 (E_RNA) where: Base-Base interactions energy: -33.150 where: short stacking energy: -33.355 Base-Backbone interact. energy: 0.177 local terms energy: -65.648555 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -7.538 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -86.364301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.364301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.364301 (E_RNA) where: Base-Base interactions energy: -22.528 where: short stacking energy: -21.024 Base-Backbone interact. energy: -0.274 local terms energy: -63.562087 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -88.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.819916 (E_RNA) where: Base-Base interactions energy: -29.083 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.113 local terms energy: -59.624317 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -89.485724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.485724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.485724 (E_RNA) where: Base-Base interactions energy: -32.147 where: short stacking energy: -32.147 Base-Backbone interact. energy: -0.022 local terms energy: -57.316766 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -10.647 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -81.339748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.339748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.339748 (E_RNA) where: Base-Base interactions energy: -25.232 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.008 local terms energy: -56.099600 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -78.415785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.415785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.415785 (E_RNA) where: Base-Base interactions energy: -25.937 where: short stacking energy: -22.256 Base-Backbone interact. energy: 0.381 local terms energy: -52.859114 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -81.668581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.668581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.668581 (E_RNA) where: Base-Base interactions energy: -24.826 where: short stacking energy: -24.357 Base-Backbone interact. energy: -0.192 local terms energy: -56.650992 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -120.787411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.787411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.787411 (E_RNA) where: Base-Base interactions energy: -51.399 where: short stacking energy: -51.399 Base-Backbone interact. energy: -0.011 local terms energy: -69.377464 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -121.186384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.186384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.186384 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -47.840 Base-Backbone interact. energy: 0.342 local terms energy: -73.688132 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -110.122044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.122044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.122044 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.081 local terms energy: -68.705695 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -101.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.034034 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -37.528 Base-Backbone interact. energy: -0.001 local terms energy: -63.504566 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -8.142 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: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -91.186356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.186356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.186356 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.042 local terms energy: -57.168409 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -9.072 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -6.558 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: 35 Temperature: 1.150000 Total energy: -86.414850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.414850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.414850 (E_RNA) where: Base-Base interactions energy: -27.948 where: short stacking energy: -27.948 Base-Backbone interact. energy: 0.161 local terms energy: -58.627618 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -79.120187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.120187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.120187 (E_RNA) where: Base-Base interactions energy: -23.370 where: short stacking energy: -23.370 Base-Backbone interact. energy: -0.682 local terms energy: -55.068359 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -80.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.058333 (E_RNA) where: Base-Base interactions energy: -23.735 where: short stacking energy: -21.599 Base-Backbone interact. energy: -0.206 local terms energy: -56.117657 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -0.946 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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -85.464937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.464937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.464937 (E_RNA) where: Base-Base interactions energy: -29.584 where: short stacking energy: -30.022 Base-Backbone interact. energy: 0.277 local terms energy: -56.157757 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -11.591 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -68.934103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.934103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.934103 (E_RNA) where: Base-Base interactions energy: -19.181 where: short stacking energy: -16.352 Base-Backbone interact. energy: -0.947 local terms energy: -48.805763 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -127.881904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.881904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.881904 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -48.866 Base-Backbone interact. energy: -0.117 local terms energy: -78.899172 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -113.512292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.512292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.512292 (E_RNA) where: Base-Base interactions energy: -46.923 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.173 local terms energy: -66.415992 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.011 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -124.029250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.029250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.029250 (E_RNA) where: Base-Base interactions energy: -49.022 where: short stacking energy: -49.022 Base-Backbone interact. energy: -0.000 local terms energy: -75.006704 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -14.379 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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -110.393704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.393704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393704 (E_RNA) where: Base-Base interactions energy: -43.006 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.174 local terms energy: -67.213998 where: bonds (distance) C4'-P energy: -9.017 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -9.361 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: 36 Temperature: 1.100000 Total energy: -94.418652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.418652 (E_RNA) where: Base-Base interactions energy: -34.944 where: short stacking energy: -32.330 Base-Backbone interact. energy: -0.203 local terms energy: -59.271505 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -86.095373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.095373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.095373 (E_RNA) where: Base-Base interactions energy: -27.739 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.227 local terms energy: -58.129505 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -79.683937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.683937 (E_RNA) where: Base-Base interactions energy: -25.767 where: short stacking energy: -25.767 Base-Backbone interact. energy: -0.206 local terms energy: -53.710471 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -76.576682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.576682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.576682 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -17.391 Base-Backbone interact. energy: 0.625 local terms energy: -52.461591 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -80.209358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.209358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.209358 (E_RNA) where: Base-Base interactions energy: -22.245 where: short stacking energy: -19.722 Base-Backbone interact. energy: -0.071 local terms energy: -57.893732 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.301 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -74.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.135889 (E_RNA) where: Base-Base interactions energy: -25.492 where: short stacking energy: -25.492 Base-Backbone interact. energy: 0.407 local terms energy: -49.050696 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -4.412 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: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -126.982015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.982015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.982015 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.150 local terms energy: -80.779000 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -16.930 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -108.829449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.829449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.829449 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.067 local terms energy: -66.022013 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -106.240757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.240757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240757 (E_RNA) where: Base-Base interactions energy: -38.654 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.162 local terms energy: -67.424667 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -7.705 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -99.130368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.130368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.130368 (E_RNA) where: Base-Base interactions energy: -34.068 where: short stacking energy: -34.068 Base-Backbone interact. energy: -0.110 local terms energy: -64.952774 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -97.625969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.625969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.625969 (E_RNA) where: Base-Base interactions energy: -32.315 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.135 local terms energy: -65.176399 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -88.697023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697023 (E_RNA) where: Base-Base interactions energy: -28.908 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.177 local terms energy: -59.612256 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -83.436020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.436020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.436020 (E_RNA) where: Base-Base interactions energy: -26.506 where: short stacking energy: -26.348 Base-Backbone interact. energy: 0.785 local terms energy: -57.714917 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -0.994 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -76.841297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.841297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.841297 (E_RNA) where: Base-Base interactions energy: -21.962 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.065 local terms energy: -54.814894 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.809 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -79.732558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.732558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.732558 (E_RNA) where: Base-Base interactions energy: -21.115 where: short stacking energy: -21.198 Base-Backbone interact. energy: -0.135 local terms energy: -58.482518 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -75.094863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.094863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.094863 (E_RNA) where: Base-Base interactions energy: -20.796 where: short stacking energy: -20.796 Base-Backbone interact. energy: 0.193 local terms energy: -54.491659 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -1.396 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -127.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.825609 (E_RNA) where: Base-Base interactions energy: -50.906 where: short stacking energy: -50.906 Base-Backbone interact. energy: -0.012 local terms energy: -76.907947 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -122.905586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.905586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.905586 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -48.122 Base-Backbone interact. energy: -0.026 local terms energy: -74.757259 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -118.453716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.453716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.453716 (E_RNA) where: Base-Base interactions energy: -47.940 where: short stacking energy: -47.940 Base-Backbone interact. energy: -0.232 local terms energy: -70.281628 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -115.986021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986021 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -51.113 Base-Backbone interact. energy: -0.003 local terms energy: -64.870397 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.020336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.020336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.020336 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -38.180 Base-Backbone interact. energy: 0.272 local terms energy: -63.112106 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -8.739 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -91.140111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.140111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.140111 (E_RNA) where: Base-Base interactions energy: -28.432 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.042 local terms energy: -62.666431 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -4.567 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -79.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.156281 (E_RNA) where: Base-Base interactions energy: -30.608 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.113 local terms energy: -48.435587 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -0.347 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: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -92.028920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.028920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.028920 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.267 local terms energy: -55.741085 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -78.294374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.294374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.294374 (E_RNA) where: Base-Base interactions energy: -27.048 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.286 local terms energy: -50.960032 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -73.268962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.268962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.268962 (E_RNA) where: Base-Base interactions energy: -19.315 where: short stacking energy: -19.315 Base-Backbone interact. energy: -0.379 local terms energy: -53.575229 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: 1.428 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -127.045396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.045396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.045396 (E_RNA) where: Base-Base interactions energy: -52.100 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.007 local terms energy: -74.938418 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -11.806 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: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -125.224699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224699 (E_RNA) where: Base-Base interactions energy: -51.663 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.075 local terms energy: -73.486676 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.671 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -115.612852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612852 (E_RNA) where: Base-Base interactions energy: -44.757 where: short stacking energy: -44.757 Base-Backbone interact. energy: -0.185 local terms energy: -70.671162 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -95.701265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.701265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.701265 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.120 local terms energy: -63.913675 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -90.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.773149 (E_RNA) where: Base-Base interactions energy: -33.189 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.161 local terms energy: -57.423278 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -82.208312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.208312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.208312 (E_RNA) where: Base-Base interactions energy: -27.636 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.306 local terms energy: -54.265686 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -9.226 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -78.072422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.072422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.072422 (E_RNA) where: Base-Base interactions energy: -22.215 where: short stacking energy: -20.892 Base-Backbone interact. energy: -0.051 local terms energy: -55.806821 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -4.873 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -75.356370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.356370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.356370 (E_RNA) where: Base-Base interactions energy: -17.404 where: short stacking energy: -17.904 Base-Backbone interact. energy: -0.408 local terms energy: -57.544016 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -2.628 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -77.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.526479 (E_RNA) where: Base-Base interactions energy: -31.888 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.217 local terms energy: -45.420935 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -73.270531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.270531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.270531 (E_RNA) where: Base-Base interactions energy: -20.186 where: short stacking energy: -20.050 Base-Backbone interact. energy: -0.484 local terms energy: -52.600219 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -130.030534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.030534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.030534 (E_RNA) where: Base-Base interactions energy: -55.404 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.085 local terms energy: -74.540803 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -10.222 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: 40 Temperature: 0.950000 Total energy: -107.119158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.119158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.119158 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -38.786 Base-Backbone interact. energy: -0.007 local terms energy: -68.326309 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -10.068 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -108.608513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.608513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.608513 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.018 local terms energy: -63.744151 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -104.862723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.862723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.862723 (E_RNA) where: Base-Base interactions energy: -34.712 where: short stacking energy: -33.216 Base-Backbone interact. energy: 0.109 local terms energy: -70.259150 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -99.689437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.689437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.689437 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -42.687 Base-Backbone interact. energy: -0.330 local terms energy: -56.672041 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -5.791 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -88.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.258492 (E_RNA) where: Base-Base interactions energy: -29.181 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.038 local terms energy: -59.039777 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -86.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.201685 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -28.783 Base-Backbone interact. energy: -0.098 local terms energy: -56.704196 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -78.321481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.321481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.321481 (E_RNA) where: Base-Base interactions energy: -20.917 where: short stacking energy: -20.942 Base-Backbone interact. energy: 0.045 local terms energy: -57.449875 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -74.754323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.754323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.754323 (E_RNA) where: Base-Base interactions energy: -28.997 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.157 local terms energy: -45.600924 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -73.595765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.595765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.595765 (E_RNA) where: Base-Base interactions energy: -27.343 where: short stacking energy: -27.343 Base-Backbone interact. energy: -0.195 local terms energy: -46.058283 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: 2.622 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -117.378331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.378331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.378331 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.095 local terms energy: -69.195533 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -14.975 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -116.167371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.167371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.167371 (E_RNA) where: Base-Base interactions energy: -41.528 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.013 local terms energy: -74.626502 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -115.544140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.544140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.544140 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.163 local terms energy: -71.870372 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.698 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -100.281189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.281189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.281189 (E_RNA) where: Base-Base interactions energy: -36.417 where: short stacking energy: -36.417 Base-Backbone interact. energy: 0.484 local terms energy: -64.348246 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -103.137938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.137938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.137938 (E_RNA) where: Base-Base interactions energy: -37.826 where: short stacking energy: -36.112 Base-Backbone interact. energy: 0.708 local terms energy: -66.019918 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -83.381928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.381928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.381928 (E_RNA) where: Base-Base interactions energy: -21.769 where: short stacking energy: -20.784 Base-Backbone interact. energy: -0.481 local terms energy: -61.132317 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -83.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.768519 (E_RNA) where: Base-Base interactions energy: -27.397 where: short stacking energy: -25.630 Base-Backbone interact. energy: -0.128 local terms energy: -56.243747 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -69.755651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.755651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.755651 (E_RNA) where: Base-Base interactions energy: -20.953 where: short stacking energy: -20.953 Base-Backbone interact. energy: 0.551 local terms energy: -49.354455 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -4.414 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -83.723050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.723050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.723050 (E_RNA) where: Base-Base interactions energy: -22.041 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.006 local terms energy: -61.675275 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -72.412675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.412675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.412675 (E_RNA) where: Base-Base interactions energy: -17.685 where: short stacking energy: -17.759 Base-Backbone interact. energy: -0.365 local terms energy: -54.362921 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: 0.862 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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -127.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.805333 (E_RNA) where: Base-Base interactions energy: -51.216 where: short stacking energy: -51.216 Base-Backbone interact. energy: -0.046 local terms energy: -76.542993 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -14.563 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -111.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.899945 (E_RNA) where: Base-Base interactions energy: -42.716 where: short stacking energy: -42.716 Base-Backbone interact. energy: -0.150 local terms energy: -69.034322 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -7.573 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -105.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315286 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.069 local terms energy: -69.551441 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -100.965846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.965846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.965846 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -41.315 Base-Backbone interact. energy: -1.406 local terms energy: -57.916710 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -9.505 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -85.432300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.432300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.432300 (E_RNA) where: Base-Base interactions energy: -32.947 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.425 local terms energy: -52.060438 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -86.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461588 (E_RNA) where: Base-Base interactions energy: -29.142 where: short stacking energy: -28.331 Base-Backbone interact. energy: 0.385 local terms energy: -57.704596 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -6.746 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: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -81.818756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.818756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.818756 (E_RNA) where: Base-Base interactions energy: -24.207 where: short stacking energy: -24.207 Base-Backbone interact. energy: -0.102 local terms energy: -57.509279 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -4.999 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -78.796207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.796207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.796207 (E_RNA) where: Base-Base interactions energy: -22.570 where: short stacking energy: -23.096 Base-Backbone interact. energy: -0.371 local terms energy: -55.855102 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: 1.010 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -79.921326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.921326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.921326 (E_RNA) where: Base-Base interactions energy: -19.839 where: short stacking energy: -19.219 Base-Backbone interact. energy: -0.135 local terms energy: -59.947488 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -68.833409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.833409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.833409 (E_RNA) where: Base-Base interactions energy: -17.283 where: short stacking energy: -17.283 Base-Backbone interact. energy: -0.248 local terms energy: -51.302840 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -115.482489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.482489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.482489 (E_RNA) where: Base-Base interactions energy: -42.859 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.096 local terms energy: -72.527467 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -6.123 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -116.981832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981832 (E_RNA) where: Base-Base interactions energy: -43.475 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.057 local terms energy: -73.449548 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -113.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362751 (E_RNA) where: Base-Base interactions energy: -46.636 where: short stacking energy: -45.460 Base-Backbone interact. energy: -0.050 local terms energy: -66.677283 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -101.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.866311 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.107 local terms energy: -67.926016 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -84.256949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.256949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.256949 (E_RNA) where: Base-Base interactions energy: -29.684 where: short stacking energy: -29.419 Base-Backbone interact. energy: 1.159 local terms energy: -55.732029 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -87.291062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.291062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.291062 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.030 local terms energy: -56.803025 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -0.703 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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -88.335677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.335677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.335677 (E_RNA) where: Base-Base interactions energy: -28.382 where: short stacking energy: -27.775 Base-Backbone interact. energy: 0.735 local terms energy: -60.688398 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -72.744933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.744933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.744933 (E_RNA) where: Base-Base interactions energy: -18.495 where: short stacking energy: -17.711 Base-Backbone interact. energy: -0.052 local terms energy: -54.197820 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -11.173 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -77.829595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.829595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.829595 (E_RNA) where: Base-Base interactions energy: -22.385 where: short stacking energy: -22.385 Base-Backbone interact. energy: 0.380 local terms energy: -55.824055 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -4.359 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -69.598909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.598909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.598909 (E_RNA) where: Base-Base interactions energy: -25.578 where: short stacking energy: -19.134 Base-Backbone interact. energy: -0.321 local terms energy: -43.699966 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -1.320 tors. eta vs tors. theta energy: 0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -116.264796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264796 (E_RNA) where: Base-Base interactions energy: -46.216 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.225 local terms energy: -69.824082 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -124.113644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.113644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.113644 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -44.042 Base-Backbone interact. energy: -0.519 local terms energy: -79.233896 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -110.414251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.414251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.414251 (E_RNA) where: Base-Base interactions energy: -36.872 where: short stacking energy: -36.872 Base-Backbone interact. energy: 0.022 local terms energy: -73.564279 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -98.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.586698 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -37.703 Base-Backbone interact. energy: -0.081 local terms energy: -60.779872 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -81.779728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.779728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.779728 (E_RNA) where: Base-Base interactions energy: -29.434 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.375 local terms energy: -51.970663 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -92.963926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.963926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.963926 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.519 local terms energy: -52.605191 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -88.816728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.816728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.816728 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -32.154 Base-Backbone interact. energy: 1.414 local terms energy: -53.611869 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.503 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -79.331623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.331623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.331623 (E_RNA) where: Base-Base interactions energy: -16.257 where: short stacking energy: -16.513 Base-Backbone interact. energy: -0.166 local terms energy: -62.908128 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -78.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.122522 (E_RNA) where: Base-Base interactions energy: -26.398 where: short stacking energy: -26.398 Base-Backbone interact. energy: 1.633 local terms energy: -53.357539 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -2.121 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -74.232047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.232047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.232047 (E_RNA) where: Base-Base interactions energy: -20.629 where: short stacking energy: -20.629 Base-Backbone interact. energy: -0.132 local terms energy: -53.471775 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -127.450657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.450657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.450657 (E_RNA) where: Base-Base interactions energy: -56.221 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.058 local terms energy: -71.172420 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -15.933 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -110.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.010082 (E_RNA) where: Base-Base interactions energy: -43.968 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.090 local terms energy: -65.952245 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -107.894248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.894248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.894248 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.041 local terms energy: -67.789850 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -99.320756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.320756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.320756 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.487 local terms energy: -64.052469 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -7.771 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -92.678941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.678941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.678941 (E_RNA) where: Base-Base interactions energy: -30.094 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.154 local terms energy: -62.430715 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -4.267 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -86.601655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.601655 (E_RNA) where: Base-Base interactions energy: -33.223 where: short stacking energy: -31.583 Base-Backbone interact. energy: -0.072 local terms energy: -53.306598 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -82.786512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.786512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.786512 (E_RNA) where: Base-Base interactions energy: -24.957 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.075 local terms energy: -57.754532 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -82.905873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.905873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.905873 (E_RNA) where: Base-Base interactions energy: -25.154 where: short stacking energy: -26.883 Base-Backbone interact. energy: 1.318 local terms energy: -59.069055 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -76.646328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.646328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.646328 (E_RNA) where: Base-Base interactions energy: -24.445 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.069 local terms energy: -52.133082 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -2.220 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -89.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.115665 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.111 local terms energy: -55.491740 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -5.765 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -131.140246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.140246 (E_RNA) where: Base-Base interactions energy: -60.274 where: short stacking energy: -60.274 Base-Backbone interact. energy: -0.001 local terms energy: -70.864954 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -123.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.325821 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.210 local terms energy: -80.072785 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -14.983 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: 46 Temperature: 1.000000 Total energy: -104.562642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.562642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.562642 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -32.888 Base-Backbone interact. energy: -0.699 local terms energy: -68.780811 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -100.213104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.213104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.213104 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -31.705 Base-Backbone interact. energy: -0.028 local terms energy: -68.479932 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -3.841 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -96.214000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.214000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.214000 (E_RNA) where: Base-Base interactions energy: -28.265 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.162 local terms energy: -67.786239 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -4.027 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: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -94.077199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077199 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.291 local terms energy: -63.282808 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -5.570 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -80.610685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.610685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.610685 (E_RNA) where: Base-Base interactions energy: -23.860 where: short stacking energy: -22.810 Base-Backbone interact. energy: -1.237 local terms energy: -55.513707 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.129 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: 46 Temperature: 1.250000 Total energy: -77.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.603347 (E_RNA) where: Base-Base interactions energy: -20.947 where: short stacking energy: -20.947 Base-Backbone interact. energy: 0.133 local terms energy: -56.789947 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -2.778 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -77.825774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.825774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.825774 (E_RNA) where: Base-Base interactions energy: -17.022 where: short stacking energy: -16.614 Base-Backbone interact. energy: -0.152 local terms energy: -60.652351 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -15.776 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -69.477422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.477422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.477422 (E_RNA) where: Base-Base interactions energy: -22.135 where: short stacking energy: -21.773 Base-Backbone interact. energy: -1.638 local terms energy: -45.704580 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -127.368109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.368109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.368109 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.002 local terms energy: -75.832961 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.464 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -123.932548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.932548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.932548 (E_RNA) where: Base-Base interactions energy: -50.704 where: short stacking energy: -51.122 Base-Backbone interact. energy: -1.305 local terms energy: -71.923093 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -14.005 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: 47 Temperature: 1.000000 Total energy: -104.956898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.956898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.956898 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -36.518 Base-Backbone interact. energy: -0.681 local terms energy: -67.757256 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -7.462 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -99.539286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.539286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.539286 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.078 local terms energy: -64.790040 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -96.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.243944 (E_RNA) where: Base-Base interactions energy: -39.486 where: short stacking energy: -38.765 Base-Backbone interact. energy: -0.459 local terms energy: -56.298853 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -7.893 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -81.229013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.229013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.229013 (E_RNA) where: Base-Base interactions energy: -31.275 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.178 local terms energy: -49.776126 where: bonds (distance) C4'-P energy: -7.661 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -87.921881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.921881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.921881 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.396 local terms energy: -56.564045 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.062 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -75.206471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.206471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.206471 (E_RNA) where: Base-Base interactions energy: -23.074 where: short stacking energy: -20.711 Base-Backbone interact. energy: 1.827 local terms energy: -53.959899 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -74.463198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.463198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.463198 (E_RNA) where: Base-Base interactions energy: -14.661 where: short stacking energy: -14.661 Base-Backbone interact. energy: -0.326 local terms energy: -59.475897 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -73.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.494738 (E_RNA) where: Base-Base interactions energy: -28.675 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.205 local terms energy: -44.615004 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -2.249 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: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -130.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.907922 (E_RNA) where: Base-Base interactions energy: -51.933 where: short stacking energy: -51.933 Base-Backbone interact. energy: -2.095 local terms energy: -76.880180 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -116.569847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.569847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.569847 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -46.398 Base-Backbone interact. energy: -0.049 local terms energy: -70.122495 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -110.672048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672048 (E_RNA) where: Base-Base interactions energy: -41.092 where: short stacking energy: -41.092 Base-Backbone interact. energy: -0.108 local terms energy: -69.471799 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.381 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -99.628129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.628129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.628129 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.075 local terms energy: -63.319058 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -92.104248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.104248 (E_RNA) where: Base-Base interactions energy: -33.080 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.069 local terms energy: -58.955110 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -2.832 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -97.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004794 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.061 local terms energy: -55.170763 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -6.066 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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -84.497920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497920 (E_RNA) where: Base-Base interactions energy: -25.501 where: short stacking energy: -25.501 Base-Backbone interact. energy: -0.230 local terms energy: -58.767693 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: 0.884 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: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -89.299769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.299769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.299769 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.381 local terms energy: -52.186772 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -73.239940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.239940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.239940 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -25.205 Base-Backbone interact. energy: 0.383 local terms energy: -48.908407 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -69.955451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.955451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.955451 (E_RNA) where: Base-Base interactions energy: -20.083 where: short stacking energy: -18.309 Base-Backbone interact. energy: -0.214 local terms energy: -49.658459 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: 0.216 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -136.405923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.405923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.405923 (E_RNA) where: Base-Base interactions energy: -56.869 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.135 local terms energy: -79.401851 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -19.442 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -125.069419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.069419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.069419 (E_RNA) where: Base-Base interactions energy: -48.556 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.022 local terms energy: -76.491378 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -110.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.874587 (E_RNA) where: Base-Base interactions energy: -42.916 where: short stacking energy: -42.916 Base-Backbone interact. energy: -0.254 local terms energy: -67.704578 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -13.101 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -106.034826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.034826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.034826 (E_RNA) where: Base-Base interactions energy: -28.352 where: short stacking energy: -28.452 Base-Backbone interact. energy: -0.710 local terms energy: -76.973291 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -85.980609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.980609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.980609 (E_RNA) where: Base-Base interactions energy: -24.673 where: short stacking energy: -22.151 Base-Backbone interact. energy: 4.184 local terms energy: -65.490980 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -91.840338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.840338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.840338 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.139 local terms energy: -54.689855 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -4.704 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -86.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.116072 (E_RNA) where: Base-Base interactions energy: -29.672 where: short stacking energy: -26.536 Base-Backbone interact. energy: 1.875 local terms energy: -58.318363 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -6.330 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -80.416813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.416813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.416813 (E_RNA) where: Base-Base interactions energy: -21.493 where: short stacking energy: -22.065 Base-Backbone interact. energy: -0.215 local terms energy: -58.708493 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -2.519 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: 49 Temperature: 1.300000 Total energy: -70.740298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.740298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.740298 (E_RNA) where: Base-Base interactions energy: -21.173 where: short stacking energy: -21.173 Base-Backbone interact. energy: 1.392 local terms energy: -50.959350 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -74.499770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.499770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.499770 (E_RNA) where: Base-Base interactions energy: -21.454 where: short stacking energy: -22.106 Base-Backbone interact. energy: -0.146 local terms energy: -52.899390 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -2.055 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -110.712404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.712404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.712404 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.189 local terms energy: -69.077593 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -111.228585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.228585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.228585 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -40.930 Base-Backbone interact. energy: 1.195 local terms energy: -68.707687 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -106.367290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.367290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367290 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.126 local terms energy: -64.074471 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -112.767496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767496 (E_RNA) where: Base-Base interactions energy: -45.140 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.561 local terms energy: -67.066516 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -90.783545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.783545 (E_RNA) where: Base-Base interactions energy: -30.900 where: short stacking energy: -28.434 Base-Backbone interact. energy: -0.199 local terms energy: -59.684742 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -93.727636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.727636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.727636 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -28.503 Base-Backbone interact. energy: -0.065 local terms energy: -65.160512 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -7.188 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: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -82.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.498644 (E_RNA) where: Base-Base interactions energy: -24.240 where: short stacking energy: -24.240 Base-Backbone interact. energy: 0.878 local terms energy: -59.137086 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -80.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.052934 (E_RNA) where: Base-Base interactions energy: -28.199 where: short stacking energy: -27.937 Base-Backbone interact. energy: 0.745 local terms energy: -52.598471 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -75.641073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.641073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.641073 (E_RNA) where: Base-Base interactions energy: -19.450 where: short stacking energy: -19.250 Base-Backbone interact. energy: -0.358 local terms energy: -55.833644 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -81.935085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.935085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.935085 (E_RNA) where: Base-Base interactions energy: -19.187 where: short stacking energy: -19.187 Base-Backbone interact. energy: -0.459 local terms energy: -62.288826 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -134.657160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.657160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.657160 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -58.194 Base-Backbone interact. energy: -0.044 local terms energy: -75.616936 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -119.128291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.128291 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -45.107 Base-Backbone interact. energy: 0.512 local terms energy: -72.723347 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -110.418319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.418319 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -41.966 Base-Backbone interact. energy: -0.076 local terms energy: -68.334027 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -12.887 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -94.923670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.923670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.923670 (E_RNA) where: Base-Base interactions energy: -29.941 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.149 local terms energy: -64.834033 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -93.807601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.807601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.807601 (E_RNA) where: Base-Base interactions energy: -34.208 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.064 local terms energy: -59.535638 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -9.322 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -77.017303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.017303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.017303 (E_RNA) where: Base-Base interactions energy: -26.044 where: short stacking energy: -25.069 Base-Backbone interact. energy: -0.264 local terms energy: -50.709302 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -89.250838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.250838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.250838 (E_RNA) where: Base-Base interactions energy: -28.005 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.165 local terms energy: -61.080631 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -79.909352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.909352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.909352 (E_RNA) where: Base-Base interactions energy: -26.717 where: short stacking energy: -25.220 Base-Backbone interact. energy: 0.485 local terms energy: -53.678019 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -77.401664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.401664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.401664 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -25.235 Base-Backbone interact. energy: 2.562 local terms energy: -50.961926 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.257 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: 51 Temperature: 1.350000 Total energy: -74.027928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.027928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.027928 (E_RNA) where: Base-Base interactions energy: -24.435 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.104 local terms energy: -49.489494 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -125.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.672719 (E_RNA) where: Base-Base interactions energy: -52.206 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.092 local terms energy: -73.374220 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -16.118 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -120.868808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.868808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.868808 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -46.818 Base-Backbone interact. energy: -0.006 local terms energy: -74.044837 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -96.348310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.348310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.348310 (E_RNA) where: Base-Base interactions energy: -32.334 where: short stacking energy: -29.868 Base-Backbone interact. energy: -0.133 local terms energy: -63.881686 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.445 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -101.797486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.797486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.797486 (E_RNA) where: Base-Base interactions energy: -37.486 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.275 local terms energy: -64.036304 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -104.916835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.916835 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -38.448 Base-Backbone interact. energy: -0.313 local terms energy: -65.354646 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -5.677 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -84.176509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.176509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.176509 (E_RNA) where: Base-Base interactions energy: -26.622 where: short stacking energy: -27.504 Base-Backbone interact. energy: 0.551 local terms energy: -58.105255 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -77.658679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.658679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.658679 (E_RNA) where: Base-Base interactions energy: -29.765 where: short stacking energy: -29.765 Base-Backbone interact. energy: 0.051 local terms energy: -47.945238 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 1.829 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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -81.670445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.670445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.670445 (E_RNA) where: Base-Base interactions energy: -29.303 where: short stacking energy: -29.303 Base-Backbone interact. energy: -0.134 local terms energy: -52.232798 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -7.752 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -4.442 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -68.840799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.840799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.840799 (E_RNA) where: Base-Base interactions energy: -23.845 where: short stacking energy: -22.972 Base-Backbone interact. energy: -0.534 local terms energy: -44.462051 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -70.067685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.067685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.067685 (E_RNA) where: Base-Base interactions energy: -20.297 where: short stacking energy: -20.397 Base-Backbone interact. energy: -0.297 local terms energy: -49.473675 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -126.315259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.315259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.315259 (E_RNA) where: Base-Base interactions energy: -52.386 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.076 local terms energy: -73.853292 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -110.811701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.811701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.811701 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.163 local terms energy: -69.183049 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -108.839976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.839976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.839976 (E_RNA) where: Base-Base interactions energy: -36.387 where: short stacking energy: -36.387 Base-Backbone interact. energy: 0.193 local terms energy: -72.646109 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -104.219224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.219224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.219224 (E_RNA) where: Base-Base interactions energy: -40.960 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.090 local terms energy: -63.169460 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -4.591 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -99.679549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.679549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.679549 (E_RNA) where: Base-Base interactions energy: -32.432 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.059 local terms energy: -67.188374 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -93.173092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.173092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.173092 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.015 local terms energy: -61.656655 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -86.496093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.496093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.496093 (E_RNA) where: Base-Base interactions energy: -26.608 where: short stacking energy: -25.935 Base-Backbone interact. energy: -0.032 local terms energy: -59.855680 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -8.434 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -80.176489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.176489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.176489 (E_RNA) where: Base-Base interactions energy: -27.732 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.038 local terms energy: -52.406219 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: 1.436 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -77.498433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.498433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.498433 (E_RNA) where: Base-Base interactions energy: -24.967 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.099 local terms energy: -52.432394 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -1.923 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: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -73.138999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.138999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.138999 (E_RNA) where: Base-Base interactions energy: -24.909 where: short stacking energy: -23.982 Base-Backbone interact. energy: -0.416 local terms energy: -47.814655 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -105.293356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.293356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.293356 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.214 local terms energy: -69.524989 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -110.231557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.231557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.231557 (E_RNA) where: Base-Base interactions energy: -44.363 where: short stacking energy: -43.627 Base-Backbone interact. energy: 0.964 local terms energy: -66.832392 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -112.315858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.315858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.315858 (E_RNA) where: Base-Base interactions energy: -36.631 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.029 local terms energy: -75.656200 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -11.532 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -106.420276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.420276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.420276 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.104 local terms energy: -63.751087 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -6.263 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: 54 Temperature: 1.100000 Total energy: -98.799581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.799581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.799581 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.194 local terms energy: -58.197013 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -85.546305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.546305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.546305 (E_RNA) where: Base-Base interactions energy: -27.663 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.427 local terms energy: -57.455714 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -2.913 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -77.052852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.052852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.052852 (E_RNA) where: Base-Base interactions energy: -22.593 where: short stacking energy: -22.593 Base-Backbone interact. energy: -0.070 local terms energy: -54.390271 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -81.860882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.860882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.860882 (E_RNA) where: Base-Base interactions energy: -27.591 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.071 local terms energy: -54.198916 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -84.618734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.618734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.618734 (E_RNA) where: Base-Base interactions energy: -28.227 where: short stacking energy: -28.628 Base-Backbone interact. energy: -0.059 local terms energy: -56.332996 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -67.564354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.564354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.564354 (E_RNA) where: Base-Base interactions energy: -22.091 where: short stacking energy: -21.126 Base-Backbone interact. energy: -0.148 local terms energy: -45.325265 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -125.724280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.724280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.724280 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.086 local terms energy: -74.057127 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -123.826914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.826914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.826914 (E_RNA) where: Base-Base interactions energy: -47.186 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.073 local terms energy: -76.567637 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -104.697121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.697121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.697121 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -36.434 Base-Backbone interact. energy: 0.261 local terms energy: -68.587209 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -7.149 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: 55 Temperature: 1.050000 Total energy: -104.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750502 (E_RNA) where: Base-Base interactions energy: -38.431 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.036 local terms energy: -66.283546 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -91.894486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.894486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.894486 (E_RNA) where: Base-Base interactions energy: -36.403 where: short stacking energy: -36.127 Base-Backbone interact. energy: -1.215 local terms energy: -54.277033 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -84.613561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.613561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.613561 (E_RNA) where: Base-Base interactions energy: -25.889 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.231 local terms energy: -58.493165 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -88.374906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.374906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.374906 (E_RNA) where: Base-Base interactions energy: -28.074 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.212 local terms energy: -60.088708 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -92.621996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.621996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.621996 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -40.051 Base-Backbone interact. energy: -0.245 local terms energy: -52.326100 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -3.627 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: 55 Temperature: 1.300000 Total energy: -77.985820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.985820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.985820 (E_RNA) where: Base-Base interactions energy: -16.781 where: short stacking energy: -17.009 Base-Backbone interact. energy: -0.134 local terms energy: -61.070894 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -66.096977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.096977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.096977 (E_RNA) where: Base-Base interactions energy: -10.435 where: short stacking energy: -10.435 Base-Backbone interact. energy: -0.941 local terms energy: -54.721586 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 5.243 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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -126.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.209474 (E_RNA) where: Base-Base interactions energy: -50.789 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.159 local terms energy: -75.261448 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -110.832559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832559 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -35.449 Base-Backbone interact. energy: -0.193 local terms energy: -73.030870 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -118.070271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.070271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.070271 (E_RNA) where: Base-Base interactions energy: -42.169 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.003 local terms energy: -75.898057 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -16.267 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -96.422497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.422497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.422497 (E_RNA) where: Base-Base interactions energy: -33.805 where: short stacking energy: -33.805 Base-Backbone interact. energy: -0.174 local terms energy: -62.442972 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -3.705 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -94.663351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.663351 (E_RNA) where: Base-Base interactions energy: -36.825 where: short stacking energy: -36.825 Base-Backbone interact. energy: -0.209 local terms energy: -57.629657 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -2.860 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -90.532098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.532098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.532098 (E_RNA) where: Base-Base interactions energy: -37.789 where: short stacking energy: -37.216 Base-Backbone interact. energy: 0.511 local terms energy: -53.254850 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -89.591749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.591749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.591749 (E_RNA) where: Base-Base interactions energy: -30.348 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.099 local terms energy: -59.144363 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -79.443793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.443793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.443793 (E_RNA) where: Base-Base interactions energy: -22.225 where: short stacking energy: -21.313 Base-Backbone interact. energy: 0.514 local terms energy: -57.732716 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -74.585851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.585851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.585851 (E_RNA) where: Base-Base interactions energy: -23.422 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.103 local terms energy: -51.060500 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: 4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -67.764623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.764623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.764623 (E_RNA) where: Base-Base interactions energy: -11.419 where: short stacking energy: -11.819 Base-Backbone interact. energy: -0.219 local terms energy: -56.126730 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: 1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -115.996580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.996580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.996580 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -47.660 Base-Backbone interact. energy: -0.054 local terms energy: -68.281807 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -128.896452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.896452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.896452 (E_RNA) where: Base-Base interactions energy: -60.724 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.122 local terms energy: -68.050211 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -101.450374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.450374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.450374 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -37.327 Base-Backbone interact. energy: -0.098 local terms energy: -64.024878 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -105.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828156 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.040 local terms energy: -66.073266 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -90.903465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.903465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.903465 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.158 local terms energy: -59.061718 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -91.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.370055 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -31.645 Base-Backbone interact. energy: -0.012 local terms energy: -59.713226 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -9.663 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -88.661651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.661651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.661651 (E_RNA) where: Base-Base interactions energy: -25.451 where: short stacking energy: -25.451 Base-Backbone interact. energy: 0.574 local terms energy: -63.784397 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -5.280 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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -81.560331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.560331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.560331 (E_RNA) where: Base-Base interactions energy: -26.167 where: short stacking energy: -23.709 Base-Backbone interact. energy: -0.188 local terms energy: -55.205402 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -82.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.566051 (E_RNA) where: Base-Base interactions energy: -17.987 where: short stacking energy: -16.047 Base-Backbone interact. energy: -0.077 local terms energy: -64.502427 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -67.522257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.522257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.522257 (E_RNA) where: Base-Base interactions energy: -16.171 where: short stacking energy: -14.385 Base-Backbone interact. energy: 0.140 local terms energy: -51.491191 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -143.156553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.156553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.156553 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -53.745 Base-Backbone interact. energy: 1.243 local terms energy: -75.995910 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -15.475 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -113.137814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.137814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.137814 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -39.709 Base-Backbone interact. energy: -0.062 local terms energy: -70.272871 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -8.462 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -119.874026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.874026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.874026 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.050 local terms energy: -73.649656 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -98.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482233 (E_RNA) where: Base-Base interactions energy: -33.699 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.198 local terms energy: -64.585791 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -9.752 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: 58 Temperature: 1.100000 Total energy: -89.690399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.690399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.690399 (E_RNA) where: Base-Base interactions energy: -33.084 where: short stacking energy: -33.084 Base-Backbone interact. energy: 0.042 local terms energy: -56.648641 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.905 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -84.315128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.315128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.315128 (E_RNA) where: Base-Base interactions energy: -23.104 where: short stacking energy: -22.685 Base-Backbone interact. energy: -0.161 local terms energy: -61.049869 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -5.697 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -86.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692558 (E_RNA) where: Base-Base interactions energy: -26.645 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.882 local terms energy: -59.165791 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -87.009971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.009971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.009971 (E_RNA) where: Base-Base interactions energy: -31.378 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.145 local terms energy: -55.487128 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -5.621 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: 58 Temperature: 1.300000 Total energy: -79.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.355259 (E_RNA) where: Base-Base interactions energy: -21.668 where: short stacking energy: -21.621 Base-Backbone interact. energy: -0.275 local terms energy: -57.412694 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -73.315443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.315443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.315443 (E_RNA) where: Base-Base interactions energy: -22.075 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.452 local terms energy: -50.788706 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -136.630867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.630867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.630867 (E_RNA) where: Base-Base interactions energy: -61.263 where: short stacking energy: -57.391 Base-Backbone interact. energy: -1.004 local terms energy: -74.363840 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -18.333 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -106.811056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.811056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.811056 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.390 local terms energy: -67.108921 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -100.547129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.547129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547129 (E_RNA) where: Base-Base interactions energy: -35.445 where: short stacking energy: -36.145 Base-Backbone interact. energy: -0.202 local terms energy: -64.900205 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -112.121889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121889 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.240 local terms energy: -64.607734 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -12.684 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -109.673476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.673476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.673476 (E_RNA) where: Base-Base interactions energy: -49.294 where: short stacking energy: -44.409 Base-Backbone interact. energy: -0.012 local terms energy: -60.367926 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -90.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.185181 (E_RNA) where: Base-Base interactions energy: -27.951 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.062 local terms energy: -62.171678 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.884 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -73.269501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.269501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.269501 (E_RNA) where: Base-Base interactions energy: -19.526 where: short stacking energy: -17.487 Base-Backbone interact. energy: -1.588 local terms energy: -52.155582 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -9.372 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -0.881 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -78.993829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.993829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.993829 (E_RNA) where: Base-Base interactions energy: -24.283 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.140 local terms energy: -54.570274 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -2.292 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -74.631699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.631699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.631699 (E_RNA) where: Base-Base interactions energy: -27.715 where: short stacking energy: -27.715 Base-Backbone interact. energy: -0.104 local terms energy: -46.812809 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -75.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.438629 (E_RNA) where: Base-Base interactions energy: -14.038 where: short stacking energy: -13.559 Base-Backbone interact. energy: -0.018 local terms energy: -61.382168 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -126.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.359574 (E_RNA) where: Base-Base interactions energy: -53.522 where: short stacking energy: -53.016 Base-Backbone interact. energy: -0.107 local terms energy: -72.730402 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -111.701000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701000 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -42.142 Base-Backbone interact. energy: -0.013 local terms energy: -69.545814 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -107.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.874947 (E_RNA) where: Base-Base interactions energy: -38.693 where: short stacking energy: -37.260 Base-Backbone interact. energy: -0.087 local terms energy: -69.094701 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.024 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -99.648236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.648236 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -35.713 Base-Backbone interact. energy: -0.104 local terms energy: -65.021472 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -90.379817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379817 (E_RNA) where: Base-Base interactions energy: -38.968 where: short stacking energy: -38.968 Base-Backbone interact. energy: -0.167 local terms energy: -51.244665 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -79.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.267488 (E_RNA) where: Base-Base interactions energy: -26.212 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.162 local terms energy: -52.892912 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -2.867 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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -93.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.432158 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -32.035 Base-Backbone interact. energy: 0.808 local terms energy: -62.347271 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -10.437 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: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -86.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.669526 (E_RNA) where: Base-Base interactions energy: -32.710 where: short stacking energy: -32.710 Base-Backbone interact. energy: -0.040 local terms energy: -53.919098 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -0.094 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -72.428054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.428054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.428054 (E_RNA) where: Base-Base interactions energy: -21.253 where: short stacking energy: -21.049 Base-Backbone interact. energy: 0.097 local terms energy: -51.271616 where: bonds (distance) C4'-P energy: -10.284 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -77.247318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.247318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.247318 (E_RNA) where: Base-Base interactions energy: -22.622 where: short stacking energy: -18.765 Base-Backbone interact. energy: -0.295 local terms energy: -54.330606 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -5.713 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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -118.258535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.258535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.258535 (E_RNA) where: Base-Base interactions energy: -44.321 where: short stacking energy: -44.321 Base-Backbone interact. energy: -0.210 local terms energy: -73.727560 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -116.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.842980 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -54.035 Base-Backbone interact. energy: 1.342 local terms energy: -64.150391 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -114.705768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.705768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.705768 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -43.426 Base-Backbone interact. energy: -0.015 local terms energy: -71.022704 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -109.305806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305806 (E_RNA) where: Base-Base interactions energy: -37.898 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.053 local terms energy: -71.354865 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -97.232975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.232975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.232975 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.043 local terms energy: -61.765977 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -87.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.460027 (E_RNA) where: Base-Base interactions energy: -29.295 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.094 local terms energy: -58.070914 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -6.110 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -79.183777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.183777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.183777 (E_RNA) where: Base-Base interactions energy: -20.698 where: short stacking energy: -19.943 Base-Backbone interact. energy: -0.287 local terms energy: -58.198907 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -11.814 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -76.343278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.343278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.343278 (E_RNA) where: Base-Base interactions energy: -25.488 where: short stacking energy: -23.843 Base-Backbone interact. energy: -0.300 local terms energy: -50.555399 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -8.418 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -78.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.586646 (E_RNA) where: Base-Base interactions energy: -21.560 where: short stacking energy: -21.560 Base-Backbone interact. energy: 0.423 local terms energy: -57.449675 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -70.230303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.230303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.230303 (E_RNA) where: Base-Base interactions energy: -22.404 where: short stacking energy: -22.604 Base-Backbone interact. energy: -0.021 local terms energy: -47.805729 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -142.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.846405 (E_RNA) where: Base-Base interactions energy: -64.812 where: short stacking energy: -56.186 Base-Backbone interact. energy: -0.036 local terms energy: -77.998139 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -15.386 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -108.118527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.118527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.118527 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.119 local terms energy: -62.541121 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -6.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -105.841726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.841726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.841726 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.012 local terms energy: -62.772881 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -11.613 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -99.925155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.925155 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -42.077 Base-Backbone interact. energy: -0.075 local terms energy: -57.772991 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -101.657729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657729 (E_RNA) where: Base-Base interactions energy: -36.004 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.046 local terms energy: -65.607548 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -105.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987986 (E_RNA) where: Base-Base interactions energy: -51.129 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.074 local terms energy: -54.784601 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -1.086 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -88.079107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.079107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.079107 (E_RNA) where: Base-Base interactions energy: -33.429 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.068 local terms energy: -54.582437 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -8.346 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: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -82.744286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.744286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.744286 (E_RNA) where: Base-Base interactions energy: -23.626 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.134 local terms energy: -58.984183 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -81.487969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.487969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.487969 (E_RNA) where: Base-Base interactions energy: -31.020 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.091 local terms energy: -50.377184 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -72.820620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.820620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.820620 (E_RNA) where: Base-Base interactions energy: -29.879 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.324 local terms energy: -42.617890 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -5.546 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -120.325267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.325267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.325267 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -45.769 Base-Backbone interact. energy: -0.123 local terms energy: -69.482363 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -119.665332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.665332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.665332 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -44.334 Base-Backbone interact. energy: -0.082 local terms energy: -71.429759 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -112.860464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.860464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.860464 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.134 local terms energy: -66.518635 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -103.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872744 (E_RNA) where: Base-Base interactions energy: -33.864 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.072 local terms energy: -69.936820 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -11.655 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -92.076394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.076394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.076394 (E_RNA) where: Base-Base interactions energy: -38.177 where: short stacking energy: -35.035 Base-Backbone interact. energy: -0.362 local terms energy: -53.537295 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -86.917306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.917306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.917306 (E_RNA) where: Base-Base interactions energy: -29.731 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.102 local terms energy: -57.084436 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: 0.490 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -83.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.257554 (E_RNA) where: Base-Base interactions energy: -27.985 where: short stacking energy: -28.413 Base-Backbone interact. energy: 1.179 local terms energy: -56.451998 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -79.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.641993 (E_RNA) where: Base-Base interactions energy: -20.439 where: short stacking energy: -21.930 Base-Backbone interact. energy: -0.194 local terms energy: -59.009221 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -83.958715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.958715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.958715 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -30.263 Base-Backbone interact. energy: 0.709 local terms energy: -54.404310 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -4.318 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: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -70.699219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.699219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.699219 (E_RNA) where: Base-Base interactions energy: -23.925 where: short stacking energy: -23.261 Base-Backbone interact. energy: -0.066 local terms energy: -46.708455 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: 1.281 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -118.185222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.185222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.185222 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -45.553 Base-Backbone interact. energy: 0.834 local terms energy: -73.466262 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -10.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -109.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.775098 (E_RNA) where: Base-Base interactions energy: -41.366 where: short stacking energy: -33.894 Base-Backbone interact. energy: -0.527 local terms energy: -67.881789 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -3.017 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -119.855472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.855472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.855472 (E_RNA) where: Base-Base interactions energy: -44.399 where: short stacking energy: -44.399 Base-Backbone interact. energy: -0.004 local terms energy: -75.453021 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -86.301046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.301046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.301046 (E_RNA) where: Base-Base interactions energy: -21.411 where: short stacking energy: -20.625 Base-Backbone interact. energy: -0.109 local terms energy: -64.781744 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -87.585772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.585772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.585772 (E_RNA) where: Base-Base interactions energy: -29.461 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.097 local terms energy: -58.026903 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -2.064 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -103.678200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678200 (E_RNA) where: Base-Base interactions energy: -41.895 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.121 local terms energy: -61.662609 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -7.751 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: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -85.957961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.957961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.957961 (E_RNA) where: Base-Base interactions energy: -26.764 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.073 local terms energy: -59.121239 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -81.639687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.639687 (E_RNA) where: Base-Base interactions energy: -30.433 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.149 local terms energy: -51.057236 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -4.162 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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -74.784643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.784643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.784643 (E_RNA) where: Base-Base interactions energy: -20.064 where: short stacking energy: -20.016 Base-Backbone interact. energy: -0.052 local terms energy: -54.668562 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -70.414429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.414429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.414429 (E_RNA) where: Base-Base interactions energy: -17.793 where: short stacking energy: -17.793 Base-Backbone interact. energy: 0.166 local terms energy: -52.787812 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -120.178924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.178924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.178924 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.220 local terms energy: -76.192791 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -12.764 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -108.063963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.063963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.063963 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.013 local terms energy: -66.070149 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -9.023 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -107.802857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.802857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.802857 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.226 local terms energy: -67.528751 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -7.887 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -100.452039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.452039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.452039 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -35.427 Base-Backbone interact. energy: -0.155 local terms energy: -61.625963 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -97.104540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.104540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.104540 (E_RNA) where: Base-Base interactions energy: -40.669 where: short stacking energy: -40.669 Base-Backbone interact. energy: -0.088 local terms energy: -56.347883 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -4.370 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -88.847476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.847476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.847476 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.132 local terms energy: -60.250009 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -5.819 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -79.737330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.737330 (E_RNA) where: Base-Base interactions energy: -23.577 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.135 local terms energy: -56.025297 where: bonds (distance) C4'-P energy: -11.712 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -76.423454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.423454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.423454 (E_RNA) where: Base-Base interactions energy: -23.754 where: short stacking energy: -22.440 Base-Backbone interact. energy: 0.383 local terms energy: -53.052450 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -78.227491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.227491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.227491 (E_RNA) where: Base-Base interactions energy: -17.535 where: short stacking energy: -15.878 Base-Backbone interact. energy: -0.624 local terms energy: -60.068095 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -73.360778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.360778 (E_RNA) where: Base-Base interactions energy: -11.414 where: short stacking energy: -11.414 Base-Backbone interact. energy: -0.114 local terms energy: -61.832912 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -3.420 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: 66 Temperature: 0.900000 Total energy: -126.595291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.595291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.595291 (E_RNA) where: Base-Base interactions energy: -51.374 where: short stacking energy: -51.374 Base-Backbone interact. energy: -0.125 local terms energy: -75.096676 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -111.516730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.516730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.516730 (E_RNA) where: Base-Base interactions energy: -43.415 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.150 local terms energy: -67.952187 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.634 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -100.733080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.733080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.733080 (E_RNA) where: Base-Base interactions energy: -35.108 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.297 local terms energy: -65.327662 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -10.398 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -107.297587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.297587 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.101 local terms energy: -70.938555 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -105.817912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817912 (E_RNA) where: Base-Base interactions energy: -44.036 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.058 local terms energy: -61.723154 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -8.474 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -83.089811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.089811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.089811 (E_RNA) where: Base-Base interactions energy: -15.907 where: short stacking energy: -15.392 Base-Backbone interact. energy: -1.271 local terms energy: -65.912095 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -6.612 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -78.153626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.153626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.153626 (E_RNA) where: Base-Base interactions energy: -20.807 where: short stacking energy: -20.807 Base-Backbone interact. energy: -0.072 local terms energy: -57.275601 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -75.254757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.254757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.254757 (E_RNA) where: Base-Base interactions energy: -16.143 where: short stacking energy: -15.992 Base-Backbone interact. energy: -0.286 local terms energy: -58.825592 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -3.414 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -85.507941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.507941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.507941 (E_RNA) where: Base-Base interactions energy: -28.178 where: short stacking energy: -28.178 Base-Backbone interact. energy: -0.145 local terms energy: -57.185222 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -4.145 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -74.290746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.290746 (E_RNA) where: Base-Base interactions energy: -21.925 where: short stacking energy: -21.283 Base-Backbone interact. energy: -0.154 local terms energy: -52.211483 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -132.257731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.257731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.257731 (E_RNA) where: Base-Base interactions energy: -62.459 where: short stacking energy: -62.459 Base-Backbone interact. energy: 0.011 local terms energy: -69.810172 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -11.774 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -115.471704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.471704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.471704 (E_RNA) where: Base-Base interactions energy: -53.846 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.036 local terms energy: -61.589726 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -11.037 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -101.261995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.261995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.261995 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.275 local terms energy: -63.883788 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -100.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.977869 (E_RNA) where: Base-Base interactions energy: -33.542 where: short stacking energy: -33.177 Base-Backbone interact. energy: -0.373 local terms energy: -67.062702 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -4.420 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -89.914926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.914926 (E_RNA) where: Base-Base interactions energy: -28.884 where: short stacking energy: -25.713 Base-Backbone interact. energy: -0.740 local terms energy: -60.290628 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -5.181 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: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -94.826790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.826790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.826790 (E_RNA) where: Base-Base interactions energy: -38.022 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.323 local terms energy: -56.481890 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -9.897 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -88.213240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.213240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.213240 (E_RNA) where: Base-Base interactions energy: -28.170 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.095 local terms energy: -59.948802 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -75.806522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.806522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.806522 (E_RNA) where: Base-Base interactions energy: -19.746 where: short stacking energy: -19.746 Base-Backbone interact. energy: -0.040 local terms energy: -56.020830 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -2.114 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -78.647598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.647598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.647598 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.048 local terms energy: -49.200917 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -67.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.401767 (E_RNA) where: Base-Base interactions energy: -19.882 where: short stacking energy: -14.875 Base-Backbone interact. energy: -1.146 local terms energy: -46.373317 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 1.175 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -122.853604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.853604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.853604 (E_RNA) where: Base-Base interactions energy: -49.867 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.108 local terms energy: -72.878650 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -13.175 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -126.641333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.641333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.641333 (E_RNA) where: Base-Base interactions energy: -51.974 where: short stacking energy: -51.974 Base-Backbone interact. energy: -0.427 local terms energy: -74.240179 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -101.091320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.091320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.091320 (E_RNA) where: Base-Base interactions energy: -35.204 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.150 local terms energy: -65.737797 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -98.230628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.230628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.230628 (E_RNA) where: Base-Base interactions energy: -30.234 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.102 local terms energy: -67.894453 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -95.811897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.811897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.811897 (E_RNA) where: Base-Base interactions energy: -33.336 where: short stacking energy: -33.336 Base-Backbone interact. energy: -0.047 local terms energy: -62.428908 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -3.111 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -95.194719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.194719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.194719 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -36.955 Base-Backbone interact. energy: -0.097 local terms energy: -57.753376 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -73.550350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.550350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.550350 (E_RNA) where: Base-Base interactions energy: -17.156 where: short stacking energy: -14.902 Base-Backbone interact. energy: -0.255 local terms energy: -56.139176 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -0.765 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: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -79.670949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.670949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.670949 (E_RNA) where: Base-Base interactions energy: -25.314 where: short stacking energy: -24.710 Base-Backbone interact. energy: -0.155 local terms energy: -54.201695 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -3.878 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -83.400385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400385 (E_RNA) where: Base-Base interactions energy: -22.716 where: short stacking energy: -22.252 Base-Backbone interact. energy: -0.303 local terms energy: -60.381385 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -5.778 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -77.374231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.374231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.374231 (E_RNA) where: Base-Base interactions energy: -16.470 where: short stacking energy: -16.470 Base-Backbone interact. energy: -0.124 local terms energy: -60.780934 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -126.282071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.282071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.282071 (E_RNA) where: Base-Base interactions energy: -52.173 where: short stacking energy: -47.863 Base-Backbone interact. energy: -0.501 local terms energy: -73.607746 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -114.737206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.737206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.737206 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.728 local terms energy: -73.876060 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -101.147136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.147136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.147136 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -34.330 Base-Backbone interact. energy: -1.194 local terms energy: -63.728143 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.849 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -107.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426041 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -40.622 Base-Backbone interact. energy: -0.106 local terms energy: -63.169758 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -88.690562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.690562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.690562 (E_RNA) where: Base-Base interactions energy: -30.878 where: short stacking energy: -29.756 Base-Backbone interact. energy: -0.261 local terms energy: -57.551251 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 0.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -113.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.015332 (E_RNA) where: Base-Base interactions energy: -46.430 where: short stacking energy: -46.430 Base-Backbone interact. energy: -0.044 local terms energy: -66.541180 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -86.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.412955 (E_RNA) where: Base-Base interactions energy: -31.950 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.181 local terms energy: -54.282510 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -82.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.209081 (E_RNA) where: Base-Base interactions energy: -25.392 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.094 local terms energy: -56.723117 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -75.391318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.391318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.391318 (E_RNA) where: Base-Base interactions energy: -22.992 where: short stacking energy: -22.608 Base-Backbone interact. energy: -0.163 local terms energy: -52.235733 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -6.035 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -68.450660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.450660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.450660 (E_RNA) where: Base-Base interactions energy: -18.774 where: short stacking energy: -17.753 Base-Backbone interact. energy: -0.003 local terms energy: -49.673353 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -11.035 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: 70 Temperature: 0.900000 Total energy: -118.768260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.768260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.768260 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -45.231 Base-Backbone interact. energy: 0.701 local terms energy: -68.489579 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -11.593 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -110.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.836277 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.035 local terms energy: -67.655480 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -8.854 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -106.605701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605701 (E_RNA) where: Base-Base interactions energy: -44.673 where: short stacking energy: -43.507 Base-Backbone interact. energy: -0.521 local terms energy: -61.411906 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -5.870 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -95.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.721908 (E_RNA) where: Base-Base interactions energy: -33.851 where: short stacking energy: -35.251 Base-Backbone interact. energy: -0.235 local terms energy: -61.636271 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -95.715728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.715728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.715728 (E_RNA) where: Base-Base interactions energy: -34.433 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.369 local terms energy: -60.913999 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -89.045391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.045391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.045391 (E_RNA) where: Base-Base interactions energy: -32.797 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.020 local terms energy: -56.228669 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -3.861 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -88.149012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.149012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.149012 (E_RNA) where: Base-Base interactions energy: -30.640 where: short stacking energy: -28.425 Base-Backbone interact. energy: 0.037 local terms energy: -57.545255 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -70.731057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.731057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.731057 (E_RNA) where: Base-Base interactions energy: -26.900 where: short stacking energy: -26.727 Base-Backbone interact. energy: -0.321 local terms energy: -43.510693 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -1.467 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -82.677734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.677734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.677734 (E_RNA) where: Base-Base interactions energy: -21.493 where: short stacking energy: -21.533 Base-Backbone interact. energy: -0.273 local terms energy: -60.911359 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -74.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.493410 (E_RNA) where: Base-Base interactions energy: -21.307 where: short stacking energy: -21.307 Base-Backbone interact. energy: -0.058 local terms energy: -53.127649 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -9.274 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: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -119.336704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.336704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.336704 (E_RNA) where: Base-Base interactions energy: -53.173 where: short stacking energy: -53.173 Base-Backbone interact. energy: 0.001 local terms energy: -66.165051 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -110.348231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.348231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.348231 (E_RNA) where: Base-Base interactions energy: -47.310 where: short stacking energy: -45.366 Base-Backbone interact. energy: -0.204 local terms energy: -62.833788 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -101.575519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.575519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.575519 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.968 local terms energy: -67.047017 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -99.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.371749 (E_RNA) where: Base-Base interactions energy: -32.562 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.006 local terms energy: -66.804173 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -5.359 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -99.162480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.162480 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.109 local terms energy: -56.443243 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -9.445 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -95.572739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.572739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.572739 (E_RNA) where: Base-Base interactions energy: -30.098 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.188 local terms energy: -65.287482 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -7.126 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -85.509669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.509669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.509669 (E_RNA) where: Base-Base interactions energy: -32.519 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.123 local terms energy: -52.868027 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -4.534 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -87.412109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.412109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.412109 (E_RNA) where: Base-Base interactions energy: -19.889 where: short stacking energy: -19.889 Base-Backbone interact. energy: 0.439 local terms energy: -67.961852 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -71.323261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.323261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.323261 (E_RNA) where: Base-Base interactions energy: -19.618 where: short stacking energy: -17.959 Base-Backbone interact. energy: -0.159 local terms energy: -51.546277 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -80.256363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.256363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.256363 (E_RNA) where: Base-Base interactions energy: -18.887 where: short stacking energy: -19.687 Base-Backbone interact. energy: -0.235 local terms energy: -61.134598 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -123.067960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.067960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.067960 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -54.432 Base-Backbone interact. energy: -0.079 local terms energy: -68.556487 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -114.588023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588023 (E_RNA) where: Base-Base interactions energy: -47.099 where: short stacking energy: -47.099 Base-Backbone interact. energy: 0.818 local terms energy: -68.307250 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -11.273 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -109.415933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.415933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.415933 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -38.000 Base-Backbone interact. energy: -0.199 local terms energy: -69.851404 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -7.644 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -109.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.082582 (E_RNA) where: Base-Base interactions energy: -41.144 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.023 local terms energy: -67.915584 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -85.461381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.461381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.461381 (E_RNA) where: Base-Base interactions energy: -27.313 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.193 local terms energy: -57.955725 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -88.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.264614 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.073 local terms energy: -60.970910 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -87.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.808285 (E_RNA) where: Base-Base interactions energy: -28.192 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.165 local terms energy: -59.451090 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -6.867 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -77.903164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.903164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.903164 (E_RNA) where: Base-Base interactions energy: -22.981 where: short stacking energy: -22.981 Base-Backbone interact. energy: 1.619 local terms energy: -56.541886 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -76.869449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.869449 (E_RNA) where: Base-Base interactions energy: -22.536 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.048 local terms energy: -54.285073 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -73.270337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.270337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.270337 (E_RNA) where: Base-Base interactions energy: -24.983 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.213 local terms energy: -48.074629 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -0.511 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -132.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972044 (E_RNA) where: Base-Base interactions energy: -56.949 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.226 local terms energy: -75.797178 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -111.905112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.905112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.905112 (E_RNA) where: Base-Base interactions energy: -40.458 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.110 local terms energy: -71.337352 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -109.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.055819 (E_RNA) where: Base-Base interactions energy: -39.900 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.091 local terms energy: -69.064445 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -8.684 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -97.241619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.241619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.241619 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.028 local terms energy: -65.684747 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.387899 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -38.461 Base-Backbone interact. energy: -0.393 local terms energy: -63.054020 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -85.160878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.160878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.160878 (E_RNA) where: Base-Base interactions energy: -24.680 where: short stacking energy: -25.359 Base-Backbone interact. energy: 1.517 local terms energy: -61.997633 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -75.367234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.367234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.367234 (E_RNA) where: Base-Base interactions energy: -18.106 where: short stacking energy: -17.204 Base-Backbone interact. energy: -1.332 local terms energy: -55.929536 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -83.396320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.396320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.396320 (E_RNA) where: Base-Base interactions energy: -29.875 where: short stacking energy: -28.898 Base-Backbone interact. energy: 0.146 local terms energy: -53.666677 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -6.077 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -74.575243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.575243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.575243 (E_RNA) where: Base-Base interactions energy: -19.005 where: short stacking energy: -19.005 Base-Backbone interact. energy: -0.079 local terms energy: -55.491528 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -70.212494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.212494 (E_RNA) where: Base-Base interactions energy: -19.690 where: short stacking energy: -19.690 Base-Backbone interact. energy: -0.199 local terms energy: -50.323229 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -120.981199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.981199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.981199 (E_RNA) where: Base-Base interactions energy: -45.757 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.019 local terms energy: -75.204626 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -13.362 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -110.481451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.481451 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -40.057 Base-Backbone interact. energy: -0.285 local terms energy: -69.745298 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -11.161 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -120.292506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.292506 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.027 local terms energy: -70.092953 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -10.526 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -111.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.392230 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -48.131 Base-Backbone interact. energy: -0.003 local terms energy: -63.257676 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -97.918508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.918508 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -33.873 Base-Backbone interact. energy: 0.879 local terms energy: -63.120221 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -85.615197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.615197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.615197 (E_RNA) where: Base-Base interactions energy: -23.890 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.128 local terms energy: -61.596939 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -80.007114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.007114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.007114 (E_RNA) where: Base-Base interactions energy: -20.173 where: short stacking energy: -20.173 Base-Backbone interact. energy: -0.034 local terms energy: -59.800081 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -81.652339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.652339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.652339 (E_RNA) where: Base-Base interactions energy: -23.276 where: short stacking energy: -22.693 Base-Backbone interact. energy: 1.132 local terms energy: -59.508147 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -79.861328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.861328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.861328 (E_RNA) where: Base-Base interactions energy: -28.475 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.012 local terms energy: -51.374939 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.385 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: 74 Temperature: 1.350000 Total energy: -71.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.056225 (E_RNA) where: Base-Base interactions energy: -21.757 where: short stacking energy: -21.697 Base-Backbone interact. energy: 0.309 local terms energy: -49.608116 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -9.390 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -119.717403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.717403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.717403 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.221 local terms energy: -71.018909 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -12.824 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -102.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366168 (E_RNA) where: Base-Base interactions energy: -39.594 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.319 local terms energy: -62.453238 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -9.359 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -110.227389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.227389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.227389 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.167 local terms energy: -71.296300 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -96.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.821373 (E_RNA) where: Base-Base interactions energy: -36.146 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.073 local terms energy: -60.601700 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -91.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.911481 (E_RNA) where: Base-Base interactions energy: -33.091 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.205 local terms energy: -58.615672 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -2.145 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -87.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.273287 (E_RNA) where: Base-Base interactions energy: -28.211 where: short stacking energy: -26.976 Base-Backbone interact. energy: -0.997 local terms energy: -58.065416 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -86.010511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.010511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.010511 (E_RNA) where: Base-Base interactions energy: -31.395 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.102 local terms energy: -54.513043 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -4.972 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -82.993346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.993346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.993346 (E_RNA) where: Base-Base interactions energy: -29.210 where: short stacking energy: -28.478 Base-Backbone interact. energy: -0.104 local terms energy: -53.679004 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -75.364633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.364633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.364633 (E_RNA) where: Base-Base interactions energy: -31.012 where: short stacking energy: -30.361 Base-Backbone interact. energy: 0.339 local terms energy: -44.692145 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -65.932949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.932949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.932949 (E_RNA) where: Base-Base interactions energy: -10.813 where: short stacking energy: -13.637 Base-Backbone interact. energy: -0.203 local terms energy: -54.917181 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.458 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -125.641462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.641462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.641462 (E_RNA) where: Base-Base interactions energy: -54.063 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.033 local terms energy: -71.546100 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -107.995713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995713 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.171 local terms energy: -66.355235 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -112.677072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677072 (E_RNA) where: Base-Base interactions energy: -52.216 where: short stacking energy: -50.582 Base-Backbone interact. energy: -0.131 local terms energy: -60.329684 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -96.218376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.218376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.218376 (E_RNA) where: Base-Base interactions energy: -30.384 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.138 local terms energy: -65.696182 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -103.914596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.914596 (E_RNA) where: Base-Base interactions energy: -42.700 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.082 local terms energy: -61.132962 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -82.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.406881 (E_RNA) where: Base-Base interactions energy: -19.508 where: short stacking energy: -19.508 Base-Backbone interact. energy: -0.034 local terms energy: -62.864260 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.087 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -78.168270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.168270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.168270 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -25.274 Base-Backbone interact. energy: 1.519 local terms energy: -54.412847 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -4.239 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -84.806995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.806995 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.056 local terms energy: -50.918665 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -0.887 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -75.738388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.738388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.738388 (E_RNA) where: Base-Base interactions energy: -23.146 where: short stacking energy: -21.067 Base-Backbone interact. energy: -1.193 local terms energy: -51.400005 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -72.582734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.582734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.582734 (E_RNA) where: Base-Base interactions energy: -22.417 where: short stacking energy: -19.591 Base-Backbone interact. energy: -0.318 local terms energy: -49.847821 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -4.158 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -130.567869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.567869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.567869 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.380 local terms energy: -78.443354 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -114.209641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.209641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.209641 (E_RNA) where: Base-Base interactions energy: -42.489 where: short stacking energy: -42.489 Base-Backbone interact. energy: 0.071 local terms energy: -71.791676 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -116.049933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.049933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.049933 (E_RNA) where: Base-Base interactions energy: -38.836 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.504 local terms energy: -76.710237 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.231 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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -99.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.462766 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -32.935 Base-Backbone interact. energy: 0.486 local terms energy: -65.266685 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -96.830164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.830164 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.122 local terms energy: -60.982663 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -9.183 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -90.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.405391 (E_RNA) where: Base-Base interactions energy: -32.455 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.112 local terms energy: -57.838650 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -77.236155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.236155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.236155 (E_RNA) where: Base-Base interactions energy: -17.370 where: short stacking energy: -17.370 Base-Backbone interact. energy: -0.193 local terms energy: -59.673318 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -80.342068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.342068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.342068 (E_RNA) where: Base-Base interactions energy: -28.332 where: short stacking energy: -25.151 Base-Backbone interact. energy: 1.825 local terms energy: -53.834494 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -75.713439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.713439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.713439 (E_RNA) where: Base-Base interactions energy: -20.619 where: short stacking energy: -20.619 Base-Backbone interact. energy: -0.278 local terms energy: -54.816280 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -69.827112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.827112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.827112 (E_RNA) where: Base-Base interactions energy: -15.267 where: short stacking energy: -15.267 Base-Backbone interact. energy: -0.239 local terms energy: -54.320991 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -123.993159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.993159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.993159 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -54.757 Base-Backbone interact. energy: 0.149 local terms energy: -67.736395 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -13.953 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -122.850554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.850554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.850554 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -46.117 Base-Backbone interact. energy: -0.024 local terms energy: -73.970554 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -10.211 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -109.806070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.806070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.806070 (E_RNA) where: Base-Base interactions energy: -40.053 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.516 local terms energy: -69.236887 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -107.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160135 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.419 local terms energy: -70.995817 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -89.767742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.767742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.767742 (E_RNA) where: Base-Base interactions energy: -27.520 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.160 local terms energy: -62.088510 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -96.402027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.402027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.402027 (E_RNA) where: Base-Base interactions energy: -34.580 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.197 local terms energy: -61.625121 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -87.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.774689 (E_RNA) where: Base-Base interactions energy: -30.391 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.138 local terms energy: -57.245868 where: bonds (distance) C4'-P energy: -7.143 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -84.661862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.661862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.661862 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -27.827 Base-Backbone interact. energy: -1.179 local terms energy: -55.655962 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -80.987719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.987719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.987719 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.022 local terms energy: -49.323507 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -8.315 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -69.258945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.258945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.258945 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -24.250 Base-Backbone interact. energy: -0.725 local terms energy: -44.284444 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -1.415 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -128.535093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.535093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.535093 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.099 local terms energy: -78.646416 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -120.758164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.758164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.758164 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -48.061 Base-Backbone interact. energy: -1.241 local terms energy: -71.455581 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -14.939 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -105.476686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.476686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.476686 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.790 local terms energy: -69.440124 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -10.241 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -94.823968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.823968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.823968 (E_RNA) where: Base-Base interactions energy: -31.150 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.123 local terms energy: -63.551479 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -1.055 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -86.226105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.226105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.226105 (E_RNA) where: Base-Base interactions energy: -30.906 where: short stacking energy: -30.906 Base-Backbone interact. energy: -0.382 local terms energy: -54.938252 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -103.942294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.942294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.942294 (E_RNA) where: Base-Base interactions energy: -39.432 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.045 local terms energy: -64.465135 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -76.522912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.522912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.522912 (E_RNA) where: Base-Base interactions energy: -22.811 where: short stacking energy: -19.926 Base-Backbone interact. energy: -0.101 local terms energy: -53.610681 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -71.722620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.722620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.722620 (E_RNA) where: Base-Base interactions energy: -18.409 where: short stacking energy: -19.824 Base-Backbone interact. energy: -0.018 local terms energy: -53.295137 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -75.615846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.615846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.615846 (E_RNA) where: Base-Base interactions energy: -17.752 where: short stacking energy: -17.752 Base-Backbone interact. energy: 0.563 local terms energy: -58.426131 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -70.242036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.242036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.242036 (E_RNA) where: Base-Base interactions energy: -19.959 where: short stacking energy: -19.959 Base-Backbone interact. energy: 0.662 local terms energy: -50.944580 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -1.674 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -135.382438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.382438 (E_RNA) where: Base-Base interactions energy: -51.431 where: short stacking energy: -51.431 Base-Backbone interact. energy: -0.049 local terms energy: -83.902344 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -19.995 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: 80 Temperature: 0.950000 Total energy: -124.028401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.028401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.028401 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -50.992 Base-Backbone interact. energy: -0.011 local terms energy: -73.024677 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -104.211162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.211162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.211162 (E_RNA) where: Base-Base interactions energy: -39.572 where: short stacking energy: -39.314 Base-Backbone interact. energy: -0.283 local terms energy: -64.356542 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -10.839 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -94.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.901489 (E_RNA) where: Base-Base interactions energy: -37.167 where: short stacking energy: -37.167 Base-Backbone interact. energy: -0.101 local terms energy: -57.633022 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -84.807578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.807578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.807578 (E_RNA) where: Base-Base interactions energy: -29.939 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.181 local terms energy: -54.687701 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -8.076 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -76.066010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.066010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.066010 (E_RNA) where: Base-Base interactions energy: -20.357 where: short stacking energy: -20.357 Base-Backbone interact. energy: 0.387 local terms energy: -56.095841 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -76.902749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.902749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.902749 (E_RNA) where: Base-Base interactions energy: -33.125 where: short stacking energy: -33.125 Base-Backbone interact. energy: -0.028 local terms energy: -43.749973 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -96.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.676303 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.343 local terms energy: -60.012910 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -76.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.899855 (E_RNA) where: Base-Base interactions energy: -22.546 where: short stacking energy: -22.546 Base-Backbone interact. energy: 1.263 local terms energy: -55.617111 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -0.504 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -65.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.952402 (E_RNA) where: Base-Base interactions energy: -19.772 where: short stacking energy: -19.772 Base-Backbone interact. energy: 0.464 local terms energy: -46.644817 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -120.417716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.417716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.417716 (E_RNA) where: Base-Base interactions energy: -50.499 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.216 local terms energy: -69.702157 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -110.903191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.903191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.903191 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.271 local terms energy: -68.931620 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -13.383 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -102.749882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.749882 (E_RNA) where: Base-Base interactions energy: -40.675 where: short stacking energy: -40.128 Base-Backbone interact. energy: -0.016 local terms energy: -62.058345 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -92.312950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.312950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.312950 (E_RNA) where: Base-Base interactions energy: -30.170 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.037 local terms energy: -62.105214 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -92.064770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.064770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.064770 (E_RNA) where: Base-Base interactions energy: -33.977 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.079 local terms energy: -58.008864 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -84.113379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.113379 (E_RNA) where: Base-Base interactions energy: -19.627 where: short stacking energy: -19.627 Base-Backbone interact. energy: -0.196 local terms energy: -64.290665 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.466 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -77.520161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.520161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.520161 (E_RNA) where: Base-Base interactions energy: -21.839 where: short stacking energy: -21.839 Base-Backbone interact. energy: -0.188 local terms energy: -55.492835 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -80.191124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.191124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.191124 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -26.797 Base-Backbone interact. energy: 0.452 local terms energy: -53.845950 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -82.199247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.199247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.199247 (E_RNA) where: Base-Base interactions energy: -26.760 where: short stacking energy: -26.718 Base-Backbone interact. energy: 0.223 local terms energy: -55.661645 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.034 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -80.388793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.388793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.388793 (E_RNA) where: Base-Base interactions energy: -23.928 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.111 local terms energy: -56.349599 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -119.674313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.674313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.674313 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -46.783 Base-Backbone interact. energy: -0.148 local terms energy: -72.436567 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -8.773 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -129.632686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.632686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.632686 (E_RNA) where: Base-Base interactions energy: -51.634 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.034 local terms energy: -77.964201 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -109.533870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533870 (E_RNA) where: Base-Base interactions energy: -42.115 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.003 local terms energy: -67.416128 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -101.625564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.625564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625564 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -39.055 Base-Backbone interact. energy: 0.402 local terms energy: -62.972524 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -10.201 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -102.240788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.240788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.240788 (E_RNA) where: Base-Base interactions energy: -34.063 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.215 local terms energy: -67.962698 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -90.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.503192 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.027 local terms energy: -55.005439 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -1.446 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -77.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.229146 (E_RNA) where: Base-Base interactions energy: -16.973 where: short stacking energy: -16.973 Base-Backbone interact. energy: -0.032 local terms energy: -60.224350 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -81.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.536812 (E_RNA) where: Base-Base interactions energy: -25.276 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.053 local terms energy: -56.207266 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -7.444 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -68.960636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.960636 (E_RNA) where: Base-Base interactions energy: -17.521 where: short stacking energy: -16.051 Base-Backbone interact. energy: -0.066 local terms energy: -51.373978 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -0.081 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: 82 Temperature: 1.350000 Total energy: -73.095386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.095386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.095386 (E_RNA) where: Base-Base interactions energy: -25.767 where: short stacking energy: -25.767 Base-Backbone interact. energy: -0.153 local terms energy: -47.175448 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -6.398 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -116.816224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.816224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.816224 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.949 local terms energy: -68.873165 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -8.028 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: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -105.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875417 (E_RNA) where: Base-Base interactions energy: -36.781 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.223 local terms energy: -68.871372 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -115.409482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.409482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.409482 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.274 local terms energy: -70.483029 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -97.897527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.897527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.897527 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.381 local terms energy: -56.852476 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -6.326 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -93.525263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.525263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.525263 (E_RNA) where: Base-Base interactions energy: -29.996 where: short stacking energy: -29.996 Base-Backbone interact. energy: -1.065 local terms energy: -62.463605 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -87.714174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.714174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.714174 (E_RNA) where: Base-Base interactions energy: -23.376 where: short stacking energy: -23.376 Base-Backbone interact. energy: -0.452 local terms energy: -63.886490 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -81.068092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.068092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.068092 (E_RNA) where: Base-Base interactions energy: -25.730 where: short stacking energy: -25.142 Base-Backbone interact. energy: -0.094 local terms energy: -55.244739 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -78.612088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.612088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.612088 (E_RNA) where: Base-Base interactions energy: -21.530 where: short stacking energy: -21.530 Base-Backbone interact. energy: -0.452 local terms energy: -56.629340 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -67.815147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.815147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.815147 (E_RNA) where: Base-Base interactions energy: -23.583 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.307 local terms energy: -43.925293 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: 2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -73.341727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.341727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.341727 (E_RNA) where: Base-Base interactions energy: -19.872 where: short stacking energy: -19.872 Base-Backbone interact. energy: -0.201 local terms energy: -53.268701 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -133.442538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.442538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.442538 (E_RNA) where: Base-Base interactions energy: -53.565 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.112 local terms energy: -79.764961 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -122.468889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.468889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.468889 (E_RNA) where: Base-Base interactions energy: -49.949 where: short stacking energy: -49.949 Base-Backbone interact. energy: -0.094 local terms energy: -72.426124 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -11.261 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -99.221345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.221345 (E_RNA) where: Base-Base interactions energy: -37.940 where: short stacking energy: -32.993 Base-Backbone interact. energy: -0.220 local terms energy: -61.061779 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -94.540576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540576 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -33.721 Base-Backbone interact. energy: 0.110 local terms energy: -60.419586 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -92.994494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994494 (E_RNA) where: Base-Base interactions energy: -35.138 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.244 local terms energy: -57.612598 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -7.704 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -80.699110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.699110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.699110 (E_RNA) where: Base-Base interactions energy: -21.396 where: short stacking energy: -21.351 Base-Backbone interact. energy: -0.184 local terms energy: -59.119302 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -92.515404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.515404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.515404 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -30.942 Base-Backbone interact. energy: -0.098 local terms energy: -60.835555 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -9.445 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -74.240135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.240135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.240135 (E_RNA) where: Base-Base interactions energy: -19.822 where: short stacking energy: -15.655 Base-Backbone interact. energy: 0.813 local terms energy: -55.230731 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -84.618943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.618943 (E_RNA) where: Base-Base interactions energy: -24.121 where: short stacking energy: -21.765 Base-Backbone interact. energy: -0.315 local terms energy: -60.182363 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -66.223021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.223021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.223021 (E_RNA) where: Base-Base interactions energy: -17.786 where: short stacking energy: -17.786 Base-Backbone interact. energy: 0.287 local terms energy: -48.724010 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: 8.429 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -136.587494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.587494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.587494 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.012 local terms energy: -75.095318 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -110.598161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.598161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.598161 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -41.391 Base-Backbone interact. energy: -0.195 local terms energy: -69.012022 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -7.019 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: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -108.017279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017279 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -42.906 Base-Backbone interact. energy: -1.724 local terms energy: -63.387754 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -2.423 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -94.179254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.179254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.179254 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -27.821 Base-Backbone interact. energy: -0.741 local terms energy: -63.308275 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -11.750 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -102.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.459616 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.122 local terms energy: -61.727769 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -5.349 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -86.222587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.222587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.222587 (E_RNA) where: Base-Base interactions energy: -28.231 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.147 local terms energy: -57.845031 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 0.370 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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -89.613498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.613498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.613498 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -33.019 Base-Backbone interact. energy: -0.065 local terms energy: -55.994691 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -4.289 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -79.352088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.352088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.352088 (E_RNA) where: Base-Base interactions energy: -20.859 where: short stacking energy: -20.134 Base-Backbone interact. energy: -0.347 local terms energy: -58.146390 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -75.679169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.679169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.679169 (E_RNA) where: Base-Base interactions energy: -16.340 where: short stacking energy: -15.144 Base-Backbone interact. energy: -0.261 local terms energy: -59.078559 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -13.089 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -72.472702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.472702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.472702 (E_RNA) where: Base-Base interactions energy: -19.603 where: short stacking energy: -18.302 Base-Backbone interact. energy: -0.109 local terms energy: -52.760944 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -123.300497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.300497 (E_RNA) where: Base-Base interactions energy: -50.925 where: short stacking energy: -51.140 Base-Backbone interact. energy: 0.559 local terms energy: -72.935238 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -129.439086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.439086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.439086 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.032 local terms energy: -74.221248 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -110.321186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.321186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.321186 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.023 local terms energy: -72.954801 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -99.284236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.284236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.284236 (E_RNA) where: Base-Base interactions energy: -35.824 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.023 local terms energy: -63.437145 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -91.882241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882241 (E_RNA) where: Base-Base interactions energy: -24.833 where: short stacking energy: -23.112 Base-Backbone interact. energy: 0.101 local terms energy: -67.149719 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -1.451 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -87.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898421 (E_RNA) where: Base-Base interactions energy: -33.987 where: short stacking energy: -33.987 Base-Backbone interact. energy: -0.069 local terms energy: -53.842227 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -90.973864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.973864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.973864 (E_RNA) where: Base-Base interactions energy: -29.947 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.558 local terms energy: -60.469486 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -88.112541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.112541 (E_RNA) where: Base-Base interactions energy: -27.187 where: short stacking energy: -27.187 Base-Backbone interact. energy: -0.461 local terms energy: -60.464432 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.538 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -78.625077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.625077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.625077 (E_RNA) where: Base-Base interactions energy: -28.180 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.112 local terms energy: -50.333168 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -1.716 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -69.865294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.865294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.865294 (E_RNA) where: Base-Base interactions energy: -18.686 where: short stacking energy: -18.686 Base-Backbone interact. energy: -0.278 local terms energy: -50.901168 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -8.862 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -128.875455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.875455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.875455 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -52.418 Base-Backbone interact. energy: -0.238 local terms energy: -76.163164 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -11.543 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -114.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.457869 (E_RNA) where: Base-Base interactions energy: -43.181 where: short stacking energy: -39.890 Base-Backbone interact. energy: -0.085 local terms energy: -71.192606 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -8.551 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -106.931221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931221 (E_RNA) where: Base-Base interactions energy: -41.745 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.162 local terms energy: -65.024762 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -112.703301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.703301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.703301 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -44.727 Base-Backbone interact. energy: -1.003 local terms energy: -66.973506 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.760 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -100.241883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.241883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.241883 (E_RNA) where: Base-Base interactions energy: -39.986 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.097 local terms energy: -60.158744 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -103.771020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.771020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.771020 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.003 local terms energy: -63.909533 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -92.855756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.855756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.855756 (E_RNA) where: Base-Base interactions energy: -31.348 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.481 local terms energy: -61.026482 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -4.751 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -73.178386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.178386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.178386 (E_RNA) where: Base-Base interactions energy: -29.193 where: short stacking energy: -26.986 Base-Backbone interact. energy: 3.041 local terms energy: -47.026501 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -77.953353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.953353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.953353 (E_RNA) where: Base-Base interactions energy: -25.152 where: short stacking energy: -26.451 Base-Backbone interact. energy: -1.114 local terms energy: -51.686918 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.054 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -67.748061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.748061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.748061 (E_RNA) where: Base-Base interactions energy: -17.289 where: short stacking energy: -17.289 Base-Backbone interact. energy: -0.356 local terms energy: -50.102479 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -8.246 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -117.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.163407 (E_RNA) where: Base-Base interactions energy: -48.053 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.155 local terms energy: -68.955099 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -10.603 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -116.689067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.689067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.689067 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -44.899 Base-Backbone interact. energy: -0.661 local terms energy: -68.565598 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -107.508672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508672 (E_RNA) where: Base-Base interactions energy: -38.410 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.142 local terms energy: -68.956550 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -7.593 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: 88 Temperature: 1.050000 Total energy: -96.472709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.472709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472709 (E_RNA) where: Base-Base interactions energy: -29.730 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.131 local terms energy: -66.612590 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -94.197905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.197905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197905 (E_RNA) where: Base-Base interactions energy: -30.809 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.164 local terms energy: -63.225387 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -86.888357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.888357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.888357 (E_RNA) where: Base-Base interactions energy: -24.562 where: short stacking energy: -24.562 Base-Backbone interact. energy: -0.157 local terms energy: -62.169477 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -82.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.205280 (E_RNA) where: Base-Base interactions energy: -27.914 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.062 local terms energy: -54.230067 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -75.142436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.142436 (E_RNA) where: Base-Base interactions energy: -22.668 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.299 local terms energy: -52.174685 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 1.173 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -70.447476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.447476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.447476 (E_RNA) where: Base-Base interactions energy: -19.873 where: short stacking energy: -17.712 Base-Backbone interact. energy: 1.729 local terms energy: -52.303695 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -74.352587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.352587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.352587 (E_RNA) where: Base-Base interactions energy: -22.835 where: short stacking energy: -22.097 Base-Backbone interact. energy: -0.247 local terms energy: -51.270463 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -115.191000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.191000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.191000 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.323 local terms energy: -68.868768 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -115.263815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.263815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.263815 (E_RNA) where: Base-Base interactions energy: -44.145 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.014 local terms energy: -71.105085 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.761 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -117.216644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.216644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.216644 (E_RNA) where: Base-Base interactions energy: -46.146 where: short stacking energy: -46.146 Base-Backbone interact. energy: 0.951 local terms energy: -72.021300 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -108.749008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.749008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.749008 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.182 local terms energy: -67.775494 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -4.935 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -90.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379865 (E_RNA) where: Base-Base interactions energy: -28.055 where: short stacking energy: -28.128 Base-Backbone interact. energy: -0.108 local terms energy: -62.217137 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -7.412 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -89.549909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.549909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.549909 (E_RNA) where: Base-Base interactions energy: -27.974 where: short stacking energy: -28.544 Base-Backbone interact. energy: -0.410 local terms energy: -61.165591 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -81.649658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.649658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.649658 (E_RNA) where: Base-Base interactions energy: -19.099 where: short stacking energy: -17.693 Base-Backbone interact. energy: -0.468 local terms energy: -62.081825 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -76.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.612563 (E_RNA) where: Base-Base interactions energy: -21.580 where: short stacking energy: -21.580 Base-Backbone interact. energy: -0.066 local terms energy: -54.966036 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -2.745 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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -78.572675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.572675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.572675 (E_RNA) where: Base-Base interactions energy: -23.241 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.107 local terms energy: -55.225224 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -68.076219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.076219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.076219 (E_RNA) where: Base-Base interactions energy: -19.548 where: short stacking energy: -19.548 Base-Backbone interact. energy: 0.760 local terms energy: -49.288817 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -2.026 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -112.662244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.662244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.662244 (E_RNA) where: Base-Base interactions energy: -46.730 where: short stacking energy: -44.153 Base-Backbone interact. energy: 0.701 local terms energy: -66.632838 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -10.037 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -115.458580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.458580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.458580 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -45.581 Base-Backbone interact. energy: 0.733 local terms energy: -70.610722 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -9.131 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: 90 Temperature: 1.000000 Total energy: -113.694661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.694661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.694661 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.103 local terms energy: -66.593096 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -104.778968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.778968 (E_RNA) where: Base-Base interactions energy: -39.861 where: short stacking energy: -39.861 Base-Backbone interact. energy: -0.068 local terms energy: -64.849524 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -95.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067000 (E_RNA) where: Base-Base interactions energy: -32.638 where: short stacking energy: -32.638 Base-Backbone interact. energy: 0.555 local terms energy: -62.983589 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -87.842450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842450 (E_RNA) where: Base-Base interactions energy: -30.984 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.169 local terms energy: -56.689062 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -3.728 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -90.495020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.495020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.495020 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.088 local terms energy: -55.602515 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -74.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.081770 (E_RNA) where: Base-Base interactions energy: -20.809 where: short stacking energy: -19.536 Base-Backbone interact. energy: -0.153 local terms energy: -53.119331 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -1.897 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -79.824219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.824219 (E_RNA) where: Base-Base interactions energy: -26.045 where: short stacking energy: -23.877 Base-Backbone interact. energy: -0.103 local terms energy: -53.676104 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -74.953119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.953119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.953119 (E_RNA) where: Base-Base interactions energy: -19.662 where: short stacking energy: -19.662 Base-Backbone interact. energy: -0.663 local terms energy: -54.628003 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -6.365 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -122.071231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.071231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.071231 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.028 local terms energy: -75.463916 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -111.916888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.916888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.916888 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -48.701 Base-Backbone interact. energy: -0.110 local terms energy: -63.105702 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -110.835004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.835004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.835004 (E_RNA) where: Base-Base interactions energy: -43.756 where: short stacking energy: -43.659 Base-Backbone interact. energy: -0.159 local terms energy: -66.920163 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -91.846743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.846743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.846743 (E_RNA) where: Base-Base interactions energy: -29.412 where: short stacking energy: -28.111 Base-Backbone interact. energy: -0.388 local terms energy: -62.047118 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -93.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.437894 (E_RNA) where: Base-Base interactions energy: -32.320 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.187 local terms energy: -60.931718 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.891 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -97.961720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961720 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -34.805 Base-Backbone interact. energy: 0.320 local terms energy: -63.476027 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -79.519979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.519979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.519979 (E_RNA) where: Base-Base interactions energy: -23.361 where: short stacking energy: -23.361 Base-Backbone interact. energy: -0.086 local terms energy: -56.072854 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -81.225780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.225780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.225780 (E_RNA) where: Base-Base interactions energy: -29.585 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.614 local terms energy: -51.025979 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -8.931 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -72.691958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.691958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.691958 (E_RNA) where: Base-Base interactions energy: -13.528 where: short stacking energy: -13.528 Base-Backbone interact. energy: -0.180 local terms energy: -58.983206 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -68.209132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.209132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.209132 (E_RNA) where: Base-Base interactions energy: -21.926 where: short stacking energy: -21.926 Base-Backbone interact. energy: -0.069 local terms energy: -46.213879 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: 0.343 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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -132.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.281713 (E_RNA) where: Base-Base interactions energy: -58.615 where: short stacking energy: -58.615 Base-Backbone interact. energy: -0.187 local terms energy: -73.479633 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -15.187 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -112.923064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.923064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.923064 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -46.082 Base-Backbone interact. energy: 0.768 local terms energy: -66.483754 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -10.087 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -100.180020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.180020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.180020 (E_RNA) where: Base-Base interactions energy: -35.395 where: short stacking energy: -30.056 Base-Backbone interact. energy: -0.098 local terms energy: -64.687140 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -2.015 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -102.575834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.575834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.575834 (E_RNA) where: Base-Base interactions energy: -42.342 where: short stacking energy: -42.342 Base-Backbone interact. energy: -0.025 local terms energy: -60.208515 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -98.711766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.711766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.711766 (E_RNA) where: Base-Base interactions energy: -36.441 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.311 local terms energy: -61.959922 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -87.451698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.451698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.451698 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -23.530 Base-Backbone interact. energy: -1.007 local terms energy: -61.730719 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -6.358 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: 92 Temperature: 1.200000 Total energy: -83.224354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.224354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.224354 (E_RNA) where: Base-Base interactions energy: -24.518 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.393 local terms energy: -58.313455 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -76.647122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.647122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.647122 (E_RNA) where: Base-Base interactions energy: -23.887 where: short stacking energy: -20.368 Base-Backbone interact. energy: -0.073 local terms energy: -52.687461 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.816 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -86.793355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.793355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.793355 (E_RNA) where: Base-Base interactions energy: -24.551 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.026 local terms energy: -62.217039 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -71.321752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.321752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.321752 (E_RNA) where: Base-Base interactions energy: -11.800 where: short stacking energy: -11.745 Base-Backbone interact. energy: -0.038 local terms energy: -59.483259 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.537 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -129.043735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.043735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.043735 (E_RNA) where: Base-Base interactions energy: -51.051 where: short stacking energy: -51.231 Base-Backbone interact. energy: 0.717 local terms energy: -78.709447 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -14.207 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -103.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269704 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -33.195 Base-Backbone interact. energy: -0.031 local terms energy: -66.057386 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -129.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.915580 (E_RNA) where: Base-Base interactions energy: -57.620 where: short stacking energy: -54.119 Base-Backbone interact. energy: -0.126 local terms energy: -72.170115 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -14.221 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -96.893115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.893115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.893115 (E_RNA) where: Base-Base interactions energy: -33.029 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.014 local terms energy: -63.849719 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -5.483 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -97.879704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.879704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.879704 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -31.114 Base-Backbone interact. energy: -0.147 local terms energy: -66.618847 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -88.862581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.862581 (E_RNA) where: Base-Base interactions energy: -30.131 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.575 local terms energy: -58.156923 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -7.110 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: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -86.219950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.219950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.219950 (E_RNA) where: Base-Base interactions energy: -27.323 where: short stacking energy: -27.323 Base-Backbone interact. energy: -0.139 local terms energy: -58.758285 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -5.085 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -80.066365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066365 (E_RNA) where: Base-Base interactions energy: -23.843 where: short stacking energy: -23.843 Base-Backbone interact. energy: -0.100 local terms energy: -56.123515 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -85.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.717573 (E_RNA) where: Base-Base interactions energy: -29.204 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.045 local terms energy: -56.468769 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -79.977231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.977231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.977231 (E_RNA) where: Base-Base interactions energy: -27.164 where: short stacking energy: -26.538 Base-Backbone interact. energy: -0.083 local terms energy: -52.730142 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -139.043929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043929 (E_RNA) where: Base-Base interactions energy: -66.580 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.167 local terms energy: -72.297144 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -131.096208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.096208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.096208 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.002 local terms energy: -71.638535 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -14.487 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -112.564033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564033 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.010 local terms energy: -71.330244 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -108.327405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.327405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.327405 (E_RNA) where: Base-Base interactions energy: -38.807 where: short stacking energy: -37.715 Base-Backbone interact. energy: -0.046 local terms energy: -69.474198 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -9.378 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -90.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.094418 (E_RNA) where: Base-Base interactions energy: -28.655 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.272 local terms energy: -61.168186 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -94.431683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.431683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.431683 (E_RNA) where: Base-Base interactions energy: -35.306 where: short stacking energy: -35.306 Base-Backbone interact. energy: -0.181 local terms energy: -58.944449 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -4.243 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -81.309934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.309934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.309934 (E_RNA) where: Base-Base interactions energy: -27.958 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.096 local terms energy: -53.255520 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -88.059503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.059503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.059503 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.255 local terms energy: -48.997174 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -7.817 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -83.158655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.158655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.158655 (E_RNA) where: Base-Base interactions energy: -21.440 where: short stacking energy: -21.292 Base-Backbone interact. energy: -0.006 local terms energy: -61.712361 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -71.127847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.127847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.127847 (E_RNA) where: Base-Base interactions energy: -23.031 where: short stacking energy: -22.742 Base-Backbone interact. energy: -0.173 local terms energy: -47.923644 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -0.327 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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -131.593728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.593728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.593728 (E_RNA) where: Base-Base interactions energy: -57.321 where: short stacking energy: -57.321 Base-Backbone interact. energy: 0.924 local terms energy: -75.197265 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -120.937608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.937608 (E_RNA) where: Base-Base interactions energy: -55.413 where: short stacking energy: -55.428 Base-Backbone interact. energy: -0.005 local terms energy: -65.520310 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -11.011 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -99.650334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.650334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650334 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.049 local terms energy: -64.004697 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -95.932370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.932370 (E_RNA) where: Base-Base interactions energy: -32.410 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.064 local terms energy: -63.458283 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -3.849 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -89.842493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.842493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.842493 (E_RNA) where: Base-Base interactions energy: -27.331 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.403 local terms energy: -62.108581 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -6.692 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -80.892244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.892244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.892244 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.202 local terms energy: -52.449317 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -7.285 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -83.527567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.527567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.527567 (E_RNA) where: Base-Base interactions energy: -31.741 where: short stacking energy: -25.985 Base-Backbone interact. energy: 0.252 local terms energy: -52.038707 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -3.358 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -82.735291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.735291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.735291 (E_RNA) where: Base-Base interactions energy: -29.652 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.716 local terms energy: -52.366847 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -4.292 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -80.104066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.104066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.104066 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -29.764 Base-Backbone interact. energy: 3.345 local terms energy: -53.684896 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -73.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.810316 (E_RNA) where: Base-Base interactions energy: -21.426 where: short stacking energy: -20.681 Base-Backbone interact. energy: -0.101 local terms energy: -52.282899 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -124.201365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.201365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.201365 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.257 local terms energy: -79.165056 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -13.617 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -108.890348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.890348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.890348 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.097 local terms energy: -68.636158 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -108.984069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.984069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.984069 (E_RNA) where: Base-Base interactions energy: -40.052 where: short stacking energy: -40.052 Base-Backbone interact. energy: -0.202 local terms energy: -68.730562 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -113.685946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.685946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.685946 (E_RNA) where: Base-Base interactions energy: -40.788 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.008 local terms energy: -72.889658 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -96.619406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.619406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.619406 (E_RNA) where: Base-Base interactions energy: -30.920 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.245 local terms energy: -65.453776 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -97.579476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.579476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579476 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.050 local terms energy: -58.701459 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -83.707692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.707692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.707692 (E_RNA) where: Base-Base interactions energy: -28.552 where: short stacking energy: -28.718 Base-Backbone interact. energy: -0.244 local terms energy: -54.911929 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -80.666077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.666077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.666077 (E_RNA) where: Base-Base interactions energy: -18.051 where: short stacking energy: -18.321 Base-Backbone interact. energy: -0.292 local terms energy: -62.322268 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -75.196011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.196011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.196011 (E_RNA) where: Base-Base interactions energy: -22.489 where: short stacking energy: -22.489 Base-Backbone interact. energy: -0.150 local terms energy: -52.556808 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.514 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -72.617087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.617087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.617087 (E_RNA) where: Base-Base interactions energy: -22.364 where: short stacking energy: -21.336 Base-Backbone interact. energy: -0.245 local terms energy: -50.007627 where: bonds (distance) C4'-P energy: -6.494 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -127.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.781167 (E_RNA) where: Base-Base interactions energy: -55.730 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.120 local terms energy: -71.931530 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -102.186127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.186127 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.116 local terms energy: -65.812336 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -111.556353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.556353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.556353 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -45.991 Base-Backbone interact. energy: -0.060 local terms energy: -65.006356 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -5.225 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -99.641373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.641373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.641373 (E_RNA) where: Base-Base interactions energy: -29.251 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.009 local terms energy: -70.381290 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -9.664 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -101.209100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209100 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.072 local terms energy: -65.538188 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.602 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -84.591639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.591639 (E_RNA) where: Base-Base interactions energy: -21.106 where: short stacking energy: -21.106 Base-Backbone interact. energy: 0.168 local terms energy: -63.653967 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -88.768505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.768505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.768505 (E_RNA) where: Base-Base interactions energy: -26.208 where: short stacking energy: -26.208 Base-Backbone interact. energy: 0.138 local terms energy: -62.697770 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -12.773 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -82.510104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.510104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.510104 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.360 local terms energy: -49.292807 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -7.383 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: 97 Temperature: 1.300000 Total energy: -83.686603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.686603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.686603 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.823 local terms energy: -54.299162 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -5.446 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -70.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.357704 (E_RNA) where: Base-Base interactions energy: -18.158 where: short stacking energy: -16.378 Base-Backbone interact. energy: -0.577 local terms energy: -51.622238 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -126.749746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.749746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.749746 (E_RNA) where: Base-Base interactions energy: -54.302 where: short stacking energy: -54.302 Base-Backbone interact. energy: -0.029 local terms energy: -72.418576 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -103.160379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.160379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.160379 (E_RNA) where: Base-Base interactions energy: -26.917 where: short stacking energy: -26.207 Base-Backbone interact. energy: -0.236 local terms energy: -76.007208 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -5.805 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -107.375459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.375459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.375459 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.180 local terms energy: -65.704707 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -12.816 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -106.083737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.083737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.083737 (E_RNA) where: Base-Base interactions energy: -39.978 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.236 local terms energy: -65.869385 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -11.070 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -100.007493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.007493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.007493 (E_RNA) where: Base-Base interactions energy: -36.066 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.121 local terms energy: -63.819862 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -4.860 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: 98 Temperature: 1.150000 Total energy: -95.586947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.586947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.586947 (E_RNA) where: Base-Base interactions energy: -30.979 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.099 local terms energy: -64.508376 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -76.601372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.601372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.601372 (E_RNA) where: Base-Base interactions energy: -22.443 where: short stacking energy: -22.443 Base-Backbone interact. energy: 0.427 local terms energy: -54.585616 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -80.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.550130 (E_RNA) where: Base-Base interactions energy: -30.004 where: short stacking energy: -30.004 Base-Backbone interact. energy: -0.101 local terms energy: -50.444468 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -80.798279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.798279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.798279 (E_RNA) where: Base-Base interactions energy: -24.465 where: short stacking energy: -24.465 Base-Backbone interact. energy: -2.306 local terms energy: -54.027122 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 0.129 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -69.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.515006 (E_RNA) where: Base-Base interactions energy: -22.498 where: short stacking energy: -20.276 Base-Backbone interact. energy: -0.150 local terms energy: -46.867176 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -3.573 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -4.716 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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -118.502912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.502912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.502912 (E_RNA) where: Base-Base interactions energy: -49.374 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.034 local terms energy: -69.095349 where: bonds (distance) C4'-P energy: -8.321 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -115.881745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.881745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.881745 (E_RNA) where: Base-Base interactions energy: -44.539 where: short stacking energy: -44.426 Base-Backbone interact. energy: -0.035 local terms energy: -71.307879 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -14.439 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -110.484015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.484015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.484015 (E_RNA) where: Base-Base interactions energy: -43.044 where: short stacking energy: -45.344 Base-Backbone interact. energy: -0.007 local terms energy: -67.433498 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -6.854 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: 99 Temperature: 1.050000 Total energy: -101.830040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.830040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.830040 (E_RNA) where: Base-Base interactions energy: -39.378 where: short stacking energy: -37.150 Base-Backbone interact. energy: -1.089 local terms energy: -61.362579 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -4.650 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -113.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.695559 (E_RNA) where: Base-Base interactions energy: -42.370 where: short stacking energy: -42.064 Base-Backbone interact. energy: -0.140 local terms energy: -71.185278 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -9.165 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -80.868557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868557 (E_RNA) where: Base-Base interactions energy: -25.471 where: short stacking energy: -21.592 Base-Backbone interact. energy: 1.440 local terms energy: -56.838044 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -2.811 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -86.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.729405 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -32.909 Base-Backbone interact. energy: -1.215 local terms energy: -53.465816 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -86.215723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.215723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.215723 (E_RNA) where: Base-Base interactions energy: -31.326 where: short stacking energy: -29.825 Base-Backbone interact. energy: -0.823 local terms energy: -54.066549 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -4.212 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -9.609 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: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -100.442155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.442155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.442155 (E_RNA) where: Base-Base interactions energy: -37.472 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.005 local terms energy: -62.966013 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -72.435364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.435364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.435364 (E_RNA) where: Base-Base interactions energy: -18.472 where: short stacking energy: -18.472 Base-Backbone interact. energy: -0.100 local terms energy: -53.863378 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -141.226971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.226971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.226971 (E_RNA) where: Base-Base interactions energy: -61.440 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.022 local terms energy: -79.764306 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -116.913896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.913896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.913896 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -41.920 Base-Backbone interact. energy: -1.461 local terms energy: -69.413999 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -107.097288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.097288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097288 (E_RNA) where: Base-Base interactions energy: -44.472 where: short stacking energy: -44.472 Base-Backbone interact. energy: 0.134 local terms energy: -62.759389 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -97.143574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.143574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.143574 (E_RNA) where: Base-Base interactions energy: -30.541 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.127 local terms energy: -66.476155 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -7.718 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -99.773468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.773468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773468 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.180 local terms energy: -70.190775 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -89.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.412868 (E_RNA) where: Base-Base interactions energy: -23.904 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.502 local terms energy: -65.006076 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -82.232517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.232517 (E_RNA) where: Base-Base interactions energy: -28.307 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.128 local terms energy: -53.797981 where: bonds (distance) C4'-P energy: -8.556 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -77.668211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.668211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.668211 (E_RNA) where: Base-Base interactions energy: -20.460 where: short stacking energy: -20.460 Base-Backbone interact. energy: -0.134 local terms energy: -57.073314 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -70.656384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.656384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.656384 (E_RNA) where: Base-Base interactions energy: -23.541 where: short stacking energy: -18.801 Base-Backbone interact. energy: 1.021 local terms energy: -48.135877 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -68.620569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.620569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.620569 (E_RNA) where: Base-Base interactions energy: -19.692 where: short stacking energy: -17.725 Base-Backbone interact. energy: 1.393 local terms energy: -50.321047 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -125.625628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.625628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.625628 (E_RNA) where: Base-Base interactions energy: -48.976 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.004 local terms energy: -76.646268 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -9.507 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -115.081204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081204 (E_RNA) where: Base-Base interactions energy: -48.083 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.113 local terms energy: -66.885261 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -10.623 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -111.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.225806 (E_RNA) where: Base-Base interactions energy: -39.405 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.055 local terms energy: -71.766004 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -90.526675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.526675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.526675 (E_RNA) where: Base-Base interactions energy: -29.378 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.111 local terms energy: -61.037223 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -3.250 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -104.937627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937627 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.143 local terms energy: -67.410005 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -8.584 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -100.095696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.095696 (E_RNA) where: Base-Base interactions energy: -35.327 where: short stacking energy: -35.468 Base-Backbone interact. energy: -0.129 local terms energy: -64.639736 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -79.163528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.163528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.163528 (E_RNA) where: Base-Base interactions energy: -31.580 where: short stacking energy: -31.251 Base-Backbone interact. energy: -0.406 local terms energy: -47.177714 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -83.346798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.346798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.346798 (E_RNA) where: Base-Base interactions energy: -29.327 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.017 local terms energy: -54.001982 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -73.106787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.106787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.106787 (E_RNA) where: Base-Base interactions energy: -20.994 where: short stacking energy: -20.613 Base-Backbone interact. energy: -0.173 local terms energy: -51.939660 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -2.199 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -70.868681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.868681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.868681 (E_RNA) where: Base-Base interactions energy: -17.305 where: short stacking energy: -17.405 Base-Backbone interact. energy: -0.210 local terms energy: -53.353906 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -121.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.970019 (E_RNA) where: Base-Base interactions energy: -51.665 where: short stacking energy: -49.270 Base-Backbone interact. energy: -0.051 local terms energy: -70.254263 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -7.671 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -125.015823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.015823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.015823 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -48.131 Base-Backbone interact. energy: -0.134 local terms energy: -77.361617 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -116.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.625130 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.192 local terms energy: -74.545368 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -89.214658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.214658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.214658 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.153 local terms energy: -62.617320 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.300 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -101.996721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.996721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.996721 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.145 local terms energy: -69.629156 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -82.338788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.338788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.338788 (E_RNA) where: Base-Base interactions energy: -26.086 where: short stacking energy: -26.086 Base-Backbone interact. energy: -0.170 local terms energy: -56.082863 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -3.987 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -91.347439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.347439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.347439 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.083 local terms energy: -59.180173 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -8.138 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -79.854796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.854796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.854796 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.229 local terms energy: -50.115193 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -2.599 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -85.376955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.376955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.376955 (E_RNA) where: Base-Base interactions energy: -22.547 where: short stacking energy: -22.547 Base-Backbone interact. energy: -0.047 local terms energy: -62.782968 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -8.288 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -71.366250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.366250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.366250 (E_RNA) where: Base-Base interactions energy: -23.462 where: short stacking energy: -22.326 Base-Backbone interact. energy: 0.224 local terms energy: -48.127928 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -10.771 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -132.850724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.850724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.850724 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.008 local terms energy: -77.794542 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -12.335 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: 103 Temperature: 0.950000 Total energy: -122.481370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.481370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.481370 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -49.260 Base-Backbone interact. energy: -0.004 local terms energy: -73.216721 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -104.417943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.417943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.417943 (E_RNA) where: Base-Base interactions energy: -42.415 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.007 local terms energy: -61.996605 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -8.700 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: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -104.310279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.310279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.310279 (E_RNA) where: Base-Base interactions energy: -41.416 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.579 local terms energy: -62.314850 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -8.321 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: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -98.877739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.877739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877739 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.622 local terms energy: -66.051632 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -12.440 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -91.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.558209 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -33.384 Base-Backbone interact. energy: 1.182 local terms energy: -59.356090 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -89.990893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.990893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.990893 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.057 local terms energy: -53.118558 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -1.777 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -88.660803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.660803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.660803 (E_RNA) where: Base-Base interactions energy: -25.412 where: short stacking energy: -25.412 Base-Backbone interact. energy: -0.037 local terms energy: -63.211972 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -73.654482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.654482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.654482 (E_RNA) where: Base-Base interactions energy: -18.744 where: short stacking energy: -18.744 Base-Backbone interact. energy: 1.264 local terms energy: -56.174992 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -69.229514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.229514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.229514 (E_RNA) where: Base-Base interactions energy: -17.181 where: short stacking energy: -18.066 Base-Backbone interact. energy: -0.005 local terms energy: -52.043739 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -3.108 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -121.007037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.007037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.007037 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -48.100 Base-Backbone interact. energy: -0.030 local terms energy: -73.733307 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -110.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.809585 (E_RNA) where: Base-Base interactions energy: -46.288 where: short stacking energy: -46.288 Base-Backbone interact. energy: 0.628 local terms energy: -65.149592 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -115.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.842455 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.150 local terms energy: -73.559251 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -9.073 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -108.849411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.849411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.849411 (E_RNA) where: Base-Base interactions energy: -45.561 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.085 local terms energy: -63.203432 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -89.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816975 (E_RNA) where: Base-Base interactions energy: -27.463 where: short stacking energy: -24.784 Base-Backbone interact. energy: -0.043 local terms energy: -62.311208 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -3.957 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -89.906276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.906276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.906276 (E_RNA) where: Base-Base interactions energy: -30.332 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.103 local terms energy: -59.470619 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -97.431447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.431447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431447 (E_RNA) where: Base-Base interactions energy: -34.645 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.084 local terms energy: -62.703241 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -83.158862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.158862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.158862 (E_RNA) where: Base-Base interactions energy: -30.257 where: short stacking energy: -30.257 Base-Backbone interact. energy: 0.006 local terms energy: -52.908409 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -3.136 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -76.450060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.450060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.450060 (E_RNA) where: Base-Base interactions energy: -24.482 where: short stacking energy: -24.482 Base-Backbone interact. energy: -0.137 local terms energy: -51.831193 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -69.543790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.543790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.543790 (E_RNA) where: Base-Base interactions energy: -18.740 where: short stacking energy: -19.110 Base-Backbone interact. energy: -0.577 local terms energy: -50.226867 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 3.118 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -128.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.167310 (E_RNA) where: Base-Base interactions energy: -49.646 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.213 local terms energy: -78.308082 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -111.802131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.802131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.802131 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -40.142 Base-Backbone interact. energy: 0.166 local terms energy: -71.825998 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -105.203637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.203637 (E_RNA) where: Base-Base interactions energy: -45.515 where: short stacking energy: -34.668 Base-Backbone interact. energy: -0.433 local terms energy: -59.255695 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -6.850 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: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -107.615721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.615721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.615721 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.159 local terms energy: -70.329620 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -87.591147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.591147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.591147 (E_RNA) where: Base-Base interactions energy: -30.270 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.278 local terms energy: -57.043074 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -83.441041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.441041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.441041 (E_RNA) where: Base-Base interactions energy: -24.840 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.029 local terms energy: -58.571686 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -9.315 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -79.060058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.060058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.060058 (E_RNA) where: Base-Base interactions energy: -23.405 where: short stacking energy: -23.405 Base-Backbone interact. energy: -0.213 local terms energy: -55.441936 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -4.053 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -78.301343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.301343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.301343 (E_RNA) where: Base-Base interactions energy: -24.890 where: short stacking energy: -24.453 Base-Backbone interact. energy: -0.418 local terms energy: -52.993492 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -77.527812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.527812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.527812 (E_RNA) where: Base-Base interactions energy: -22.243 where: short stacking energy: -22.757 Base-Backbone interact. energy: 1.018 local terms energy: -56.302664 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -12.459 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -71.301244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.301244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.301244 (E_RNA) where: Base-Base interactions energy: -16.389 where: short stacking energy: -16.389 Base-Backbone interact. energy: -0.663 local terms energy: -54.249469 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.177 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -118.498283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498283 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -44.653 Base-Backbone interact. energy: 0.221 local terms energy: -74.066740 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -106.712645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712645 (E_RNA) where: Base-Base interactions energy: -42.833 where: short stacking energy: -42.759 Base-Backbone interact. energy: -0.089 local terms energy: -63.790555 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -6.094 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -119.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.290209 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.206 local terms energy: -78.820247 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -93.344262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.344262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.344262 (E_RNA) where: Base-Base interactions energy: -30.593 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.191 local terms energy: -62.560121 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -98.667168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.667168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.667168 (E_RNA) where: Base-Base interactions energy: -28.588 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.048 local terms energy: -70.031523 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -90.115974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.115974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.115974 (E_RNA) where: Base-Base interactions energy: -28.641 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.040 local terms energy: -61.434780 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -80.181598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.181598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.181598 (E_RNA) where: Base-Base interactions energy: -28.631 where: short stacking energy: -28.631 Base-Backbone interact. energy: 1.447 local terms energy: -52.997809 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -2.106 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -73.636746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.636746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.636746 (E_RNA) where: Base-Base interactions energy: -28.702 where: short stacking energy: -25.874 Base-Backbone interact. energy: -0.652 local terms energy: -44.283035 where: bonds (distance) C4'-P energy: -8.482 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -3.552 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -80.294785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.294785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.294785 (E_RNA) where: Base-Base interactions energy: -22.992 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.209 local terms energy: -57.093938 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -68.375862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.375862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.375862 (E_RNA) where: Base-Base interactions energy: -17.759 where: short stacking energy: -17.759 Base-Backbone interact. energy: -0.200 local terms energy: -50.416827 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -0.800 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -121.286642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.286642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.286642 (E_RNA) where: Base-Base interactions energy: -51.695 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.164 local terms energy: -69.428143 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -105.827883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.827883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.827883 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.179 local terms energy: -56.945502 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -4.703 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -110.380380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.380380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.380380 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.129 local terms energy: -67.849915 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -107.013424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.013424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.013424 (E_RNA) where: Base-Base interactions energy: -38.281 where: short stacking energy: -38.281 Base-Backbone interact. energy: -0.023 local terms energy: -68.709576 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -92.750197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.750197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.750197 (E_RNA) where: Base-Base interactions energy: -31.095 where: short stacking energy: -29.764 Base-Backbone interact. energy: -0.018 local terms energy: -61.637772 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -9.369 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -80.631960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.631960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.631960 (E_RNA) where: Base-Base interactions energy: -32.323 where: short stacking energy: -25.415 Base-Backbone interact. energy: -0.254 local terms energy: -48.055568 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -83.252153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.252153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.252153 (E_RNA) where: Base-Base interactions energy: -22.913 where: short stacking energy: -22.913 Base-Backbone interact. energy: -0.108 local terms energy: -60.231071 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -4.712 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: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -91.704928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.704928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.704928 (E_RNA) where: Base-Base interactions energy: -29.457 where: short stacking energy: -28.767 Base-Backbone interact. energy: -0.202 local terms energy: -62.046003 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -6.657 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -73.096622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.096622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.096622 (E_RNA) where: Base-Base interactions energy: -19.694 where: short stacking energy: -19.694 Base-Backbone interact. energy: -0.264 local terms energy: -53.138549 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -2.070 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -72.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.555393 (E_RNA) where: Base-Base interactions energy: -18.459 where: short stacking energy: -17.985 Base-Backbone interact. energy: -0.223 local terms energy: -53.873608 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: 3.097 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -123.661060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661060 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.003 local terms energy: -79.132737 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -15.362 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -124.861766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.861766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.861766 (E_RNA) where: Base-Base interactions energy: -54.633 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.155 local terms energy: -70.073888 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -7.468 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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -101.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.416504 (E_RNA) where: Base-Base interactions energy: -35.266 where: short stacking energy: -35.266 Base-Backbone interact. energy: -0.044 local terms energy: -66.106115 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -100.009684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.009684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.009684 (E_RNA) where: Base-Base interactions energy: -34.269 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.422 local terms energy: -65.319039 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -93.848226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.848226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.848226 (E_RNA) where: Base-Base interactions energy: -33.778 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.189 local terms energy: -59.881723 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -93.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.031489 (E_RNA) where: Base-Base interactions energy: -29.070 where: short stacking energy: -29.498 Base-Backbone interact. energy: -1.126 local terms energy: -62.835694 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -9.368 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -87.344536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.344536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.344536 (E_RNA) where: Base-Base interactions energy: -26.862 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.014 local terms energy: -60.468862 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -7.918 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -89.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.135074 (E_RNA) where: Base-Base interactions energy: -27.354 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.066 local terms energy: -61.715297 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -90.287389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.287389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.287389 (E_RNA) where: Base-Base interactions energy: -29.133 where: short stacking energy: -29.391 Base-Backbone interact. energy: 0.007 local terms energy: -61.161695 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -7.467 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -76.670078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.670078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.670078 (E_RNA) where: Base-Base interactions energy: -24.764 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.117 local terms energy: -51.788908 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -128.921804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.921804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.921804 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.008 local terms energy: -75.413285 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -116.835969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835969 (E_RNA) where: Base-Base interactions energy: -46.550 where: short stacking energy: -46.550 Base-Backbone interact. energy: -1.114 local terms energy: -69.171768 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -8.719 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -102.905304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.905304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.905304 (E_RNA) where: Base-Base interactions energy: -39.611 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.124 local terms energy: -63.170338 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -6.079 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -104.239196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239196 (E_RNA) where: Base-Base interactions energy: -36.859 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.193 local terms energy: -67.187432 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -102.131767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.131767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.131767 (E_RNA) where: Base-Base interactions energy: -35.900 where: short stacking energy: -34.980 Base-Backbone interact. energy: -0.121 local terms energy: -66.110846 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -7.725 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -104.420982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.420982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.420982 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -41.705 Base-Backbone interact. energy: -0.250 local terms energy: -59.875496 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -78.935019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.935019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.935019 (E_RNA) where: Base-Base interactions energy: -25.367 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.062 local terms energy: -53.506581 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -80.227042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.227042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.227042 (E_RNA) where: Base-Base interactions energy: -30.273 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.163 local terms energy: -49.790284 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -4.048 tors. eta vs tors. theta energy: -5.902 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -80.151564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.151564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.151564 (E_RNA) where: Base-Base interactions energy: -29.089 where: short stacking energy: -26.279 Base-Backbone interact. energy: -0.065 local terms energy: -50.997666 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -67.120521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.120521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.120521 (E_RNA) where: Base-Base interactions energy: -19.451 where: short stacking energy: -19.046 Base-Backbone interact. energy: -0.501 local terms energy: -47.168531 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -122.651366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.651366 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.573 local terms energy: -71.576973 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -119.489966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.489966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.489966 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.008 local terms energy: -73.253434 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -115.312783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.312783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.312783 (E_RNA) where: Base-Base interactions energy: -41.416 where: short stacking energy: -40.737 Base-Backbone interact. energy: 0.136 local terms energy: -74.032620 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -98.436893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436893 (E_RNA) where: Base-Base interactions energy: -39.087 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.603 local terms energy: -58.747695 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -10.720 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -89.141340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.141340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.141340 (E_RNA) where: Base-Base interactions energy: -34.344 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.338 local terms energy: -54.458989 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -5.978 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -108.995060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.995060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.995060 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.015 local terms energy: -66.961906 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -10.610 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -86.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.274482 (E_RNA) where: Base-Base interactions energy: -25.463 where: short stacking energy: -25.180 Base-Backbone interact. energy: -0.121 local terms energy: -60.690684 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -5.289 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: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -74.482353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.482353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.482353 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -27.544 Base-Backbone interact. energy: -0.020 local terms energy: -46.918485 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -91.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.572857 (E_RNA) where: Base-Base interactions energy: -32.131 where: short stacking energy: -32.131 Base-Backbone interact. energy: 0.210 local terms energy: -59.651690 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -8.810 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -75.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.005537 (E_RNA) where: Base-Base interactions energy: -21.760 where: short stacking energy: -20.702 Base-Backbone interact. energy: 1.402 local terms energy: -54.647741 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -4.189 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: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -128.196745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.196745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.196745 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.635 local terms energy: -77.541714 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -9.566 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -116.255695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.255695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.255695 (E_RNA) where: Base-Base interactions energy: -38.777 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.004 local terms energy: -77.475086 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -106.622017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622017 (E_RNA) where: Base-Base interactions energy: -36.529 where: short stacking energy: -36.529 Base-Backbone interact. energy: -0.001 local terms energy: -70.092436 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -104.520959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.520959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.520959 (E_RNA) where: Base-Base interactions energy: -38.100 where: short stacking energy: -38.100 Base-Backbone interact. energy: 0.252 local terms energy: -66.673633 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -97.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.524588 (E_RNA) where: Base-Base interactions energy: -36.318 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.152 local terms energy: -61.054650 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -90.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.433957 (E_RNA) where: Base-Base interactions energy: -32.352 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.989 local terms energy: -57.093001 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -5.307 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -81.248584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.248584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.248584 (E_RNA) where: Base-Base interactions energy: -24.863 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.379 local terms energy: -56.006327 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -9.589 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -87.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.319156 (E_RNA) where: Base-Base interactions energy: -29.509 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.180 local terms energy: -57.630444 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -75.681460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.681460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.681460 (E_RNA) where: Base-Base interactions energy: -18.897 where: short stacking energy: -18.897 Base-Backbone interact. energy: -0.297 local terms energy: -56.487942 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -80.260150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.260150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.260150 (E_RNA) where: Base-Base interactions energy: -20.790 where: short stacking energy: -20.790 Base-Backbone interact. energy: -0.344 local terms energy: -59.125558 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -3.949 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: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -133.352344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.352344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.352344 (E_RNA) where: Base-Base interactions energy: -54.000 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.006 local terms energy: -79.347024 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -113.903237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.903237 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -44.854 Base-Backbone interact. energy: 1.653 local terms energy: -68.561448 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -100.110548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.110548 (E_RNA) where: Base-Base interactions energy: -35.071 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.035 local terms energy: -65.004044 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -7.557 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -104.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.511219 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.019 local terms energy: -65.101400 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -94.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.991357 (E_RNA) where: Base-Base interactions energy: -25.558 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.141 local terms energy: -69.292646 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -84.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.036148 (E_RNA) where: Base-Base interactions energy: -29.023 where: short stacking energy: -27.751 Base-Backbone interact. energy: 0.007 local terms energy: -55.020672 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -3.751 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -82.272970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.272970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.272970 (E_RNA) where: Base-Base interactions energy: -30.065 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.408 local terms energy: -51.800615 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: 0.355 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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -74.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.961090 (E_RNA) where: Base-Base interactions energy: -25.028 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.347 local terms energy: -49.586453 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: 1.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -74.219982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.219982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.219982 (E_RNA) where: Base-Base interactions energy: -16.035 where: short stacking energy: -16.035 Base-Backbone interact. energy: -0.131 local terms energy: -58.054627 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: 0.598 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -73.931588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.931588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.931588 (E_RNA) where: Base-Base interactions energy: -24.311 where: short stacking energy: -24.311 Base-Backbone interact. energy: -0.135 local terms energy: -49.484918 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -125.390117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.390117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.390117 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.055 local terms energy: -73.795890 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -110.590038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.590038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.590038 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.839 local terms energy: -68.234169 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -8.243 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -109.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.776789 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -37.347 Base-Backbone interact. energy: -0.003 local terms energy: -72.426832 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -97.685068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.685068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.685068 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.194 local terms energy: -65.061342 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.667 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: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -101.774821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.774821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774821 (E_RNA) where: Base-Base interactions energy: -42.093 where: short stacking energy: -41.083 Base-Backbone interact. energy: -0.032 local terms energy: -59.649634 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -92.570722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.570722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.570722 (E_RNA) where: Base-Base interactions energy: -23.671 where: short stacking energy: -23.671 Base-Backbone interact. energy: -0.670 local terms energy: -68.229318 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -2.635 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -78.754398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.754398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.754398 (E_RNA) where: Base-Base interactions energy: -22.617 where: short stacking energy: -22.113 Base-Backbone interact. energy: -0.115 local terms energy: -56.022476 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -74.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.452725 (E_RNA) where: Base-Base interactions energy: -26.047 where: short stacking energy: -26.047 Base-Backbone interact. energy: -0.086 local terms energy: -48.319668 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -73.439232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.439232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.439232 (E_RNA) where: Base-Base interactions energy: -20.938 where: short stacking energy: -20.685 Base-Backbone interact. energy: -0.194 local terms energy: -52.307552 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -72.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.277322 (E_RNA) where: Base-Base interactions energy: -24.554 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.801 local terms energy: -46.922317 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -121.603361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.603361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603361 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.093 local terms energy: -68.886203 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -16.237 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -117.744416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.744416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.744416 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.122 local terms energy: -71.299896 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -114.796552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.796552 (E_RNA) where: Base-Base interactions energy: -47.816 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.011 local terms energy: -66.969885 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -94.985615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.985615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.985615 (E_RNA) where: Base-Base interactions energy: -29.596 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.481 local terms energy: -64.908640 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -4.870 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: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -91.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.554100 (E_RNA) where: Base-Base interactions energy: -27.986 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.117 local terms energy: -63.451884 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -87.040869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.040869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.040869 (E_RNA) where: Base-Base interactions energy: -33.993 where: short stacking energy: -31.139 Base-Backbone interact. energy: -0.109 local terms energy: -52.938251 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -3.353 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -78.923020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.923020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.923020 (E_RNA) where: Base-Base interactions energy: -18.855 where: short stacking energy: -18.855 Base-Backbone interact. energy: -0.833 local terms energy: -59.235236 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -73.015200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.015200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.015200 (E_RNA) where: Base-Base interactions energy: -22.013 where: short stacking energy: -22.013 Base-Backbone interact. energy: -0.309 local terms energy: -50.692819 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: 0.582 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -71.530060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.530060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.530060 (E_RNA) where: Base-Base interactions energy: -19.386 where: short stacking energy: -19.386 Base-Backbone interact. energy: 0.760 local terms energy: -52.904030 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -64.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.032406 (E_RNA) where: Base-Base interactions energy: -14.879 where: short stacking energy: -15.079 Base-Backbone interact. energy: -0.008 local terms energy: -49.145297 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 3.537 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -120.339657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.339657 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.150 local terms energy: -72.682927 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -10.295 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -99.653621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.653621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.653621 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.159 local terms energy: -63.684691 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.884 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -106.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.183515 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.104 local terms energy: -62.616552 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -9.231 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -121.184104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.184104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.184104 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.928 local terms energy: -74.603269 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -86.547062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547062 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.264 local terms energy: -53.858501 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: 2.390 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -94.111784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.111784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.111784 (E_RNA) where: Base-Base interactions energy: -34.355 where: short stacking energy: -35.877 Base-Backbone interact. energy: -0.163 local terms energy: -59.594037 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.669 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -82.052869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.052869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.052869 (E_RNA) where: Base-Base interactions energy: -22.089 where: short stacking energy: -22.089 Base-Backbone interact. energy: 0.603 local terms energy: -60.566475 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -74.417612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.417612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.417612 (E_RNA) where: Base-Base interactions energy: -20.019 where: short stacking energy: -19.941 Base-Backbone interact. energy: -0.044 local terms energy: -54.355014 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.539 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -4.752 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -75.069781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.069781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.069781 (E_RNA) where: Base-Base interactions energy: -23.736 where: short stacking energy: -23.736 Base-Backbone interact. energy: 0.627 local terms energy: -51.960157 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -65.643517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.643517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.643517 (E_RNA) where: Base-Base interactions energy: -12.616 where: short stacking energy: -12.616 Base-Backbone interact. energy: -0.571 local terms energy: -52.457014 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -127.461168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.461168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.461168 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -48.358 Base-Backbone interact. energy: 0.772 local terms energy: -74.317186 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -114.202688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202688 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.020 local terms energy: -70.259655 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -9.198 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -100.978775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.978775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.978775 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.169 local terms energy: -63.500679 where: bonds (distance) C4'-P energy: -10.999 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.344 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -97.957262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.957262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.957262 (E_RNA) where: Base-Base interactions energy: -35.453 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.022 local terms energy: -62.482106 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -90.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.931296 (E_RNA) where: Base-Base interactions energy: -28.601 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.100 local terms energy: -62.229839 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -89.334587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.334587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.334587 (E_RNA) where: Base-Base interactions energy: -25.325 where: short stacking energy: -23.201 Base-Backbone interact. energy: 0.321 local terms energy: -64.330764 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -8.861 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -79.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.033840 (E_RNA) where: Base-Base interactions energy: -25.635 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.198 local terms energy: -53.200880 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -75.253698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.253698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.253698 (E_RNA) where: Base-Base interactions energy: -23.055 where: short stacking energy: -23.055 Base-Backbone interact. energy: -0.417 local terms energy: -51.781892 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -83.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.446807 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.050 local terms energy: -50.479139 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -74.289762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.289762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.289762 (E_RNA) where: Base-Base interactions energy: -22.399 where: short stacking energy: -22.711 Base-Backbone interact. energy: 0.835 local terms energy: -52.725572 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -121.996272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.996272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.996272 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.837 local terms energy: -71.567247 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -12.649 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -124.579121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.579121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.579121 (E_RNA) where: Base-Base interactions energy: -47.379 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.008 local terms energy: -77.192328 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -118.840725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.840725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.840725 (E_RNA) where: Base-Base interactions energy: -47.747 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.117 local terms energy: -70.976707 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -9.849 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: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -87.881274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.881274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.881274 (E_RNA) where: Base-Base interactions energy: -30.553 where: short stacking energy: -31.053 Base-Backbone interact. energy: 1.739 local terms energy: -59.066872 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -95.087344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.087344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087344 (E_RNA) where: Base-Base interactions energy: -36.331 where: short stacking energy: -36.331 Base-Backbone interact. energy: 0.835 local terms energy: -59.590564 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -90.683913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.683913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.683913 (E_RNA) where: Base-Base interactions energy: -32.766 where: short stacking energy: -32.766 Base-Backbone interact. energy: 1.197 local terms energy: -59.114795 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -79.516032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.516032 (E_RNA) where: Base-Base interactions energy: -22.683 where: short stacking energy: -21.916 Base-Backbone interact. energy: -0.285 local terms energy: -56.547733 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -81.274511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.274511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.274511 (E_RNA) where: Base-Base interactions energy: -20.897 where: short stacking energy: -20.886 Base-Backbone interact. energy: -0.230 local terms energy: -60.147493 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -76.704783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.704783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.704783 (E_RNA) where: Base-Base interactions energy: -23.709 where: short stacking energy: -24.085 Base-Backbone interact. energy: -0.429 local terms energy: -52.567196 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -62.956072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.956072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.956072 (E_RNA) where: Base-Base interactions energy: -15.233 where: short stacking energy: -15.146 Base-Backbone interact. energy: -0.443 local terms energy: -47.280339 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: 1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -120.066131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.066131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.066131 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.243 local terms energy: -70.049942 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -125.080382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.080382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.080382 (E_RNA) where: Base-Base interactions energy: -53.520 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.001 local terms energy: -71.559404 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -110.341348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.341348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341348 (E_RNA) where: Base-Base interactions energy: -47.022 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.245 local terms energy: -63.074321 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -95.433698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.433698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.433698 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -34.461 Base-Backbone interact. energy: -0.150 local terms energy: -60.822768 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -9.739 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -104.861810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.861810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.861810 (E_RNA) where: Base-Base interactions energy: -45.133 where: short stacking energy: -45.471 Base-Backbone interact. energy: -0.043 local terms energy: -59.685995 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -90.851949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.851949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.851949 (E_RNA) where: Base-Base interactions energy: -28.960 where: short stacking energy: -30.982 Base-Backbone interact. energy: 0.428 local terms energy: -62.319552 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -80.401621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.401621 (E_RNA) where: Base-Base interactions energy: -22.242 where: short stacking energy: -21.627 Base-Backbone interact. energy: -0.378 local terms energy: -57.781086 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -1.826 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -80.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.636912 (E_RNA) where: Base-Base interactions energy: -22.702 where: short stacking energy: -18.101 Base-Backbone interact. energy: -0.069 local terms energy: -57.865490 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -77.882918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.882918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.882918 (E_RNA) where: Base-Base interactions energy: -23.048 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.354 local terms energy: -54.481534 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 0.162 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -76.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.171568 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -27.458 Base-Backbone interact. energy: 0.392 local terms energy: -49.105572 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -9.743 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 1.863 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: 119 Temperature: 0.900000 Total energy: -121.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524457 (E_RNA) where: Base-Base interactions energy: -54.514 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.261 local terms energy: -66.749723 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -119.178407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.178407 (E_RNA) where: Base-Base interactions energy: -44.030 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.948 local terms energy: -74.199998 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -102.993143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.993143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.993143 (E_RNA) where: Base-Base interactions energy: -41.949 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.032 local terms energy: -61.012997 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -99.975241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.975241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.975241 (E_RNA) where: Base-Base interactions energy: -33.419 where: short stacking energy: -33.419 Base-Backbone interact. energy: -0.020 local terms energy: -66.536022 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -6.308 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -88.683315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.683315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.683315 (E_RNA) where: Base-Base interactions energy: -30.064 where: short stacking energy: -30.064 Base-Backbone interact. energy: -0.106 local terms energy: -58.513784 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -92.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177131 (E_RNA) where: Base-Base interactions energy: -29.097 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.154 local terms energy: -62.926020 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -1.750 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: 119 Temperature: 1.200000 Total energy: -73.492466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.492466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.492466 (E_RNA) where: Base-Base interactions energy: -18.912 where: short stacking energy: -18.862 Base-Backbone interact. energy: 0.504 local terms energy: -55.084305 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -78.521001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.521001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.521001 (E_RNA) where: Base-Base interactions energy: -25.303 where: short stacking energy: -25.303 Base-Backbone interact. energy: 0.769 local terms energy: -53.986954 where: bonds (distance) C4'-P energy: -8.243 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -5.073 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -80.972902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.972902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.972902 (E_RNA) where: Base-Base interactions energy: -23.665 where: short stacking energy: -25.065 Base-Backbone interact. energy: 0.016 local terms energy: -57.324234 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -79.303933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.303933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.303933 (E_RNA) where: Base-Base interactions energy: -27.197 where: short stacking energy: -27.197 Base-Backbone interact. energy: -1.192 local terms energy: -50.914345 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -122.157019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.157019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.157019 (E_RNA) where: Base-Base interactions energy: -45.752 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.001 local terms energy: -76.403659 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -129.454286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.454286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.454286 (E_RNA) where: Base-Base interactions energy: -55.221 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.000 local terms energy: -74.232901 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -115.536353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.536353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.536353 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -39.907 Base-Backbone interact. energy: -0.026 local terms energy: -75.603603 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -106.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.375799 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.010 local terms energy: -76.441836 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -8.799 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -80.290881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.290881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.290881 (E_RNA) where: Base-Base interactions energy: -28.222 where: short stacking energy: -28.922 Base-Backbone interact. energy: 0.037 local terms energy: -52.105418 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -85.804475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.804475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.804475 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.095 local terms energy: -58.278939 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -83.616012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.616012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.616012 (E_RNA) where: Base-Base interactions energy: -22.052 where: short stacking energy: -22.592 Base-Backbone interact. energy: -0.303 local terms energy: -61.261310 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -7.825 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -79.477059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.477059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.477059 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -22.235 Base-Backbone interact. energy: -0.059 local terms energy: -57.503678 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -77.565949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.565949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.565949 (E_RNA) where: Base-Base interactions energy: -22.611 where: short stacking energy: -21.054 Base-Backbone interact. energy: -0.232 local terms energy: -54.723047 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -73.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.243419 (E_RNA) where: Base-Base interactions energy: -22.325 where: short stacking energy: -22.325 Base-Backbone interact. energy: -0.495 local terms energy: -50.423035 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: 0.780 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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -133.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.470036 (E_RNA) where: Base-Base interactions energy: -57.882 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.013 local terms energy: -75.575287 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -107.655531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.655531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.655531 (E_RNA) where: Base-Base interactions energy: -35.208 where: short stacking energy: -35.208 Base-Backbone interact. energy: -0.314 local terms energy: -72.133175 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -123.544254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.544254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.544254 (E_RNA) where: Base-Base interactions energy: -53.220 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.002 local terms energy: -70.322395 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -99.917167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.917167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.917167 (E_RNA) where: Base-Base interactions energy: -33.184 where: short stacking energy: -33.184 Base-Backbone interact. energy: -1.154 local terms energy: -65.579710 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -107.112015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.112015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.112015 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.091 local terms energy: -69.179049 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -10.712 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -87.945181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945181 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.047 local terms energy: -55.108472 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -90.970201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.970201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.970201 (E_RNA) where: Base-Base interactions energy: -34.041 where: short stacking energy: -34.172 Base-Backbone interact. energy: -0.379 local terms energy: -56.550064 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -8.064 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -81.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.690924 (E_RNA) where: Base-Base interactions energy: -26.020 where: short stacking energy: -26.020 Base-Backbone interact. energy: 0.682 local terms energy: -56.352787 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -3.181 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -75.730443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.730443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.730443 (E_RNA) where: Base-Base interactions energy: -19.510 where: short stacking energy: -16.216 Base-Backbone interact. energy: -0.712 local terms energy: -55.507882 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -71.103280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.103280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.103280 (E_RNA) where: Base-Base interactions energy: -23.447 where: short stacking energy: -23.447 Base-Backbone interact. energy: -0.123 local terms energy: -47.533166 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -114.326393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.326393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.326393 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.124 local terms energy: -69.031996 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.465 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -122.868608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.868608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.868608 (E_RNA) where: Base-Base interactions energy: -45.823 where: short stacking energy: -44.276 Base-Backbone interact. energy: 0.184 local terms energy: -77.229728 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -12.560 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: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -107.178535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.178535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.178535 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.095 local terms energy: -64.010642 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -102.167099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.167099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.167099 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.258 local terms energy: -65.515381 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -89.575149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.575149 (E_RNA) where: Base-Base interactions energy: -28.838 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.130 local terms energy: -60.607405 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -85.612459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.612459 (E_RNA) where: Base-Base interactions energy: -27.291 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.125 local terms energy: -58.196963 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -94.099708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.099708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.099708 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -35.596 Base-Backbone interact. energy: 0.163 local terms energy: -58.663659 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -76.497388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.497388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.497388 (E_RNA) where: Base-Base interactions energy: -26.434 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.295 local terms energy: -49.768828 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -8.190 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -80.969337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.969337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.969337 (E_RNA) where: Base-Base interactions energy: -33.457 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.030 local terms energy: -47.482059 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -71.638734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.638734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.638734 (E_RNA) where: Base-Base interactions energy: -22.518 where: short stacking energy: -21.349 Base-Backbone interact. energy: 0.634 local terms energy: -49.754736 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 1.152 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -129.120696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.120696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.120696 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.057 local terms energy: -77.959461 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -124.818820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.818820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.818820 (E_RNA) where: Base-Base interactions energy: -50.354 where: short stacking energy: -50.354 Base-Backbone interact. energy: -0.100 local terms energy: -74.365163 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -11.987 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -107.654991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.654991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.654991 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -38.509 Base-Backbone interact. energy: -0.050 local terms energy: -69.539676 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -12.870 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -103.010096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.010096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.010096 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.088 local terms energy: -65.519902 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -99.584441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.584441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.584441 (E_RNA) where: Base-Base interactions energy: -31.821 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.574 local terms energy: -67.189172 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -89.369868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.369868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.369868 (E_RNA) where: Base-Base interactions energy: -28.419 where: short stacking energy: -28.419 Base-Backbone interact. energy: -0.150 local terms energy: -60.801055 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -3.881 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -86.784242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.784242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.784242 (E_RNA) where: Base-Base interactions energy: -28.593 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.589 local terms energy: -57.602573 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -82.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.227555 (E_RNA) where: Base-Base interactions energy: -34.406 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.183 local terms energy: -47.638352 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -9.606 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -69.873159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.873159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.873159 (E_RNA) where: Base-Base interactions energy: -16.682 where: short stacking energy: -15.119 Base-Backbone interact. energy: -0.002 local terms energy: -53.188733 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -72.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.812481 (E_RNA) where: Base-Base interactions energy: -26.301 where: short stacking energy: -26.667 Base-Backbone interact. energy: 0.107 local terms energy: -46.618381 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -0.356 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -120.128533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.128533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.128533 (E_RNA) where: Base-Base interactions energy: -49.836 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.035 local terms energy: -70.257813 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -11.571 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: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -113.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.093076 (E_RNA) where: Base-Base interactions energy: -41.582 where: short stacking energy: -41.582 Base-Backbone interact. energy: -1.175 local terms energy: -70.335752 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -10.392 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: 124 Temperature: 1.000000 Total energy: -110.381963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.381963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.381963 (E_RNA) where: Base-Base interactions energy: -50.083 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.663 local terms energy: -59.635737 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -96.349458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.349458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.349458 (E_RNA) where: Base-Base interactions energy: -27.583 where: short stacking energy: -27.583 Base-Backbone interact. energy: 1.807 local terms energy: -70.573298 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -9.682 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -92.295222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.295222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.295222 (E_RNA) where: Base-Base interactions energy: -28.312 where: short stacking energy: -25.369 Base-Backbone interact. energy: -0.539 local terms energy: -63.443937 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -2.007 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: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -84.367887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.367887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.367887 (E_RNA) where: Base-Base interactions energy: -22.420 where: short stacking energy: -22.411 Base-Backbone interact. energy: -0.225 local terms energy: -61.722801 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -4.898 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -83.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.165753 (E_RNA) where: Base-Base interactions energy: -28.535 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.020 local terms energy: -54.610827 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -77.875007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.875007 (E_RNA) where: Base-Base interactions energy: -20.885 where: short stacking energy: -22.837 Base-Backbone interact. energy: -0.069 local terms energy: -56.920976 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -70.856512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.856512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.856512 (E_RNA) where: Base-Base interactions energy: -15.979 where: short stacking energy: -15.208 Base-Backbone interact. energy: -1.246 local terms energy: -53.631865 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: 4.626 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -78.877624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.877624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.877624 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.152 local terms energy: -51.186826 where: bonds (distance) C4'-P energy: -7.486 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -11.412 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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -117.315098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.315098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.315098 (E_RNA) where: Base-Base interactions energy: -43.258 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.163 local terms energy: -73.893677 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -9.258 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -137.229049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.229049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.229049 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -55.836 Base-Backbone interact. energy: -0.000 local terms energy: -81.392551 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -104.859608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.859608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.859608 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -40.391 Base-Backbone interact. energy: 0.352 local terms energy: -63.406818 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -7.235 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: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -90.809670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.809670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.809670 (E_RNA) where: Base-Base interactions energy: -26.373 where: short stacking energy: -26.373 Base-Backbone interact. energy: -0.237 local terms energy: -64.199660 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -93.902005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.902005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.902005 (E_RNA) where: Base-Base interactions energy: -29.928 where: short stacking energy: -28.715 Base-Backbone interact. energy: -0.584 local terms energy: -63.389545 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -4.928 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -86.893954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.893954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.893954 (E_RNA) where: Base-Base interactions energy: -34.484 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.237 local terms energy: -52.172633 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: 0.588 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -88.005773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.005773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.005773 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.642 local terms energy: -56.561107 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -73.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.882811 (E_RNA) where: Base-Base interactions energy: -19.786 where: short stacking energy: -18.467 Base-Backbone interact. energy: -0.108 local terms energy: -53.988939 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -1.602 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -73.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.536812 (E_RNA) where: Base-Base interactions energy: -17.646 where: short stacking energy: -17.633 Base-Backbone interact. energy: -0.981 local terms energy: -54.909269 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: 3.663 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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -72.365584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.365584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.365584 (E_RNA) where: Base-Base interactions energy: -19.976 where: short stacking energy: -20.840 Base-Backbone interact. energy: 0.070 local terms energy: -52.459579 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -4.800 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -117.704441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.704441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.704441 (E_RNA) where: Base-Base interactions energy: -51.015 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.050 local terms energy: -66.639354 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -117.499055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499055 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.132 local terms energy: -73.529390 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -10.634 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -104.645702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.645702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.645702 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.007 local terms energy: -65.981043 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -98.175104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.175104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175104 (E_RNA) where: Base-Base interactions energy: -36.328 where: short stacking energy: -36.328 Base-Backbone interact. energy: 0.023 local terms energy: -61.869647 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -11.358 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -87.208833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.208833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.208833 (E_RNA) where: Base-Base interactions energy: -34.941 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.474 local terms energy: -51.794675 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -1.532 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -91.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.732007 (E_RNA) where: Base-Base interactions energy: -29.206 where: short stacking energy: -29.206 Base-Backbone interact. energy: 0.201 local terms energy: -62.727072 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -8.548 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -80.366896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.366896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.366896 (E_RNA) where: Base-Base interactions energy: -27.339 where: short stacking energy: -25.107 Base-Backbone interact. energy: 0.645 local terms energy: -53.673366 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -73.038230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.038230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.038230 (E_RNA) where: Base-Base interactions energy: -15.400 where: short stacking energy: -12.097 Base-Backbone interact. energy: -0.226 local terms energy: -57.411901 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -69.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.603440 (E_RNA) where: Base-Base interactions energy: -14.325 where: short stacking energy: -14.325 Base-Backbone interact. energy: 0.197 local terms energy: -55.476008 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -68.265448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.265448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.265448 (E_RNA) where: Base-Base interactions energy: -19.463 where: short stacking energy: -19.463 Base-Backbone interact. energy: -0.173 local terms energy: -48.629020 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 2.160 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -127.628575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.628575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.628575 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.165 local terms energy: -75.830190 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.991 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -122.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.152443 (E_RNA) where: Base-Base interactions energy: -50.773 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.401 local terms energy: -70.978369 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -8.288 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -115.117869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.117869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.117869 (E_RNA) where: Base-Base interactions energy: -45.113 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.838 local terms energy: -69.166567 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -12.485 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -100.678675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.678675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.678675 (E_RNA) where: Base-Base interactions energy: -38.744 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.039 local terms energy: -61.895756 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -8.734 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -93.852724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.852724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.852724 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.102 local terms energy: -56.650034 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -93.312891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.312891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.312891 (E_RNA) where: Base-Base interactions energy: -31.413 where: short stacking energy: -31.625 Base-Backbone interact. energy: -0.180 local terms energy: -61.720153 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -83.204889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204889 (E_RNA) where: Base-Base interactions energy: -31.088 where: short stacking energy: -31.088 Base-Backbone interact. energy: 0.326 local terms energy: -52.442664 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.943 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: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -78.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.586416 (E_RNA) where: Base-Base interactions energy: -25.862 where: short stacking energy: -25.862 Base-Backbone interact. energy: 0.782 local terms energy: -53.506531 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -75.888920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.888920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.888920 (E_RNA) where: Base-Base interactions energy: -20.197 where: short stacking energy: -20.197 Base-Backbone interact. energy: -0.168 local terms energy: -55.523685 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -74.941767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.941767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.941767 (E_RNA) where: Base-Base interactions energy: -17.616 where: short stacking energy: -15.832 Base-Backbone interact. energy: -0.081 local terms energy: -57.245055 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -126.893541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.893541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.893541 (E_RNA) where: Base-Base interactions energy: -54.625 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.044 local terms energy: -72.224016 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -120.064130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.064130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.064130 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.095 local terms energy: -73.687852 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -112.413912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.413912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.413912 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -42.043 Base-Backbone interact. energy: -0.030 local terms energy: -70.341054 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -12.647 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -101.258355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.258355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.258355 (E_RNA) where: Base-Base interactions energy: -42.382 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.672 local terms energy: -58.205029 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -89.520519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.520519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.520519 (E_RNA) where: Base-Base interactions energy: -27.450 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.057 local terms energy: -62.014183 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: 0.751 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: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -79.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.981532 (E_RNA) where: Base-Base interactions energy: -23.530 where: short stacking energy: -23.530 Base-Backbone interact. energy: -0.319 local terms energy: -56.132746 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -83.572156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.572156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.572156 (E_RNA) where: Base-Base interactions energy: -26.092 where: short stacking energy: -26.092 Base-Backbone interact. energy: -0.950 local terms energy: -56.529987 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -84.033995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.033995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.033995 (E_RNA) where: Base-Base interactions energy: -33.648 where: short stacking energy: -33.646 Base-Backbone interact. energy: -0.192 local terms energy: -50.194669 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -9.664 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: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -75.982321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.982321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.982321 (E_RNA) where: Base-Base interactions energy: -23.958 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.517 local terms energy: -51.507722 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -73.065548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.065548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.065548 (E_RNA) where: Base-Base interactions energy: -15.626 where: short stacking energy: -15.626 Base-Backbone interact. energy: -0.018 local terms energy: -57.420835 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -129.635110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.635110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.635110 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -48.735 Base-Backbone interact. energy: 1.114 local terms energy: -79.172154 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -124.534318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.534318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.534318 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.041 local terms energy: -74.059055 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -12.777 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -114.644460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.644460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.644460 (E_RNA) where: Base-Base interactions energy: -48.207 where: short stacking energy: -47.695 Base-Backbone interact. energy: -0.230 local terms energy: -66.206833 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -11.866 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: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -101.806351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806351 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.040 local terms energy: -68.137725 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -111.065147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065147 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -40.438 Base-Backbone interact. energy: 0.400 local terms energy: -69.777053 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -9.092 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -88.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.016070 (E_RNA) where: Base-Base interactions energy: -26.554 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.195 local terms energy: -61.267567 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -2.366 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: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -83.175419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.175419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.175419 (E_RNA) where: Base-Base interactions energy: -33.308 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.243 local terms energy: -49.624406 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -8.978 flat angles C4'-P-C4' energy: -8.833 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -74.732512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.732512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.732512 (E_RNA) where: Base-Base interactions energy: -24.832 where: short stacking energy: -22.394 Base-Backbone interact. energy: -0.824 local terms energy: -49.076119 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -76.178032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.178032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.178032 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -25.737 Base-Backbone interact. energy: -0.229 local terms energy: -49.315017 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: 1.631 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -73.855577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.855577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.855577 (E_RNA) where: Base-Base interactions energy: -22.158 where: short stacking energy: -22.158 Base-Backbone interact. energy: -0.242 local terms energy: -51.456324 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -0.392 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -123.663193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.663193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.663193 (E_RNA) where: Base-Base interactions energy: -48.476 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.004 local terms energy: -75.182985 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -116.649468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.649468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.649468 (E_RNA) where: Base-Base interactions energy: -44.517 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.020 local terms energy: -72.112230 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -125.172817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172817 (E_RNA) where: Base-Base interactions energy: -46.923 where: short stacking energy: -46.923 Base-Backbone interact. energy: -0.221 local terms energy: -78.028296 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -14.785 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -107.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.538995 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.040 local terms energy: -65.598319 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -102.473042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.473042 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.284 local terms energy: -61.266059 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -8.588 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -87.734473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.734473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.734473 (E_RNA) where: Base-Base interactions energy: -28.591 where: short stacking energy: -26.936 Base-Backbone interact. energy: -0.097 local terms energy: -59.046382 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -86.734426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.734426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.734426 (E_RNA) where: Base-Base interactions energy: -24.609 where: short stacking energy: -22.890 Base-Backbone interact. energy: 1.215 local terms energy: -63.339682 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -74.671804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.671804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.671804 (E_RNA) where: Base-Base interactions energy: -27.811 where: short stacking energy: -27.811 Base-Backbone interact. energy: -0.156 local terms energy: -46.704719 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: 0.951 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -71.992350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.992350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.992350 (E_RNA) where: Base-Base interactions energy: -22.138 where: short stacking energy: -22.073 Base-Backbone interact. energy: -0.742 local terms energy: -49.111748 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -0.908 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: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -79.637768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.637768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.637768 (E_RNA) where: Base-Base interactions energy: -22.827 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.120 local terms energy: -56.690311 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: 0.035 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -129.131661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.131661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.131661 (E_RNA) where: Base-Base interactions energy: -54.100 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.009 local terms energy: -75.022147 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -14.826 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: 131 Temperature: 0.950000 Total energy: -107.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.574944 (E_RNA) where: Base-Base interactions energy: -40.206 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.017 local terms energy: -67.351784 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -112.635188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635188 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.056 local terms energy: -71.941350 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -13.210 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -101.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209699 (E_RNA) where: Base-Base interactions energy: -30.405 where: short stacking energy: -30.405 Base-Backbone interact. energy: 0.183 local terms energy: -70.988351 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -87.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.699185 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.140 local terms energy: -50.157147 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -2.216 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: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -89.014680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.014680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.014680 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.060 local terms energy: -58.911881 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -4.965 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -81.903856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.903856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.903856 (E_RNA) where: Base-Base interactions energy: -26.303 where: short stacking energy: -26.303 Base-Backbone interact. energy: -0.116 local terms energy: -55.485197 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -78.752845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.752845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.752845 (E_RNA) where: Base-Base interactions energy: -19.656 where: short stacking energy: -19.656 Base-Backbone interact. energy: -0.335 local terms energy: -58.761032 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -3.286 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -81.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.386986 (E_RNA) where: Base-Base interactions energy: -31.661 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.026 local terms energy: -49.700179 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -68.940669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.940669 (E_RNA) where: Base-Base interactions energy: -10.878 where: short stacking energy: -11.606 Base-Backbone interact. energy: -0.135 local terms energy: -57.927629 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -3.886 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -121.607537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.607537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.607537 (E_RNA) where: Base-Base interactions energy: -49.588 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.041 local terms energy: -71.978775 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -11.484 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -123.801535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.801535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.801535 (E_RNA) where: Base-Base interactions energy: -43.933 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.023 local terms energy: -79.845567 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -16.801 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -107.672797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.672797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.672797 (E_RNA) where: Base-Base interactions energy: -45.123 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.001 local terms energy: -62.548196 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -112.476299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.476299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.476299 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.342 local terms energy: -66.304734 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -14.317 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -89.113381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.113381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.113381 (E_RNA) where: Base-Base interactions energy: -29.442 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.236 local terms energy: -59.434770 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -83.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.030273 (E_RNA) where: Base-Base interactions energy: -25.808 where: short stacking energy: -21.876 Base-Backbone interact. energy: 0.663 local terms energy: -57.884886 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -77.599043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.599043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.599043 (E_RNA) where: Base-Base interactions energy: -26.697 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.244 local terms energy: -50.658521 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -76.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.429253 (E_RNA) where: Base-Base interactions energy: -21.779 where: short stacking energy: -21.783 Base-Backbone interact. energy: -0.356 local terms energy: -54.294470 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -70.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.782415 (E_RNA) where: Base-Base interactions energy: -14.649 where: short stacking energy: -15.249 Base-Backbone interact. energy: -0.492 local terms energy: -55.641519 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -1.561 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: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -69.919587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.919587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.919587 (E_RNA) where: Base-Base interactions energy: -23.831 where: short stacking energy: -24.335 Base-Backbone interact. energy: -1.663 local terms energy: -44.425885 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -120.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.223050 (E_RNA) where: Base-Base interactions energy: -46.980 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.002 local terms energy: -73.241929 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -9.838 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -103.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.121200 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -39.337 Base-Backbone interact. energy: -0.892 local terms energy: -58.129054 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -108.002551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.002551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.002551 (E_RNA) where: Base-Base interactions energy: -40.123 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.118 local terms energy: -67.761449 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -98.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.328189 (E_RNA) where: Base-Base interactions energy: -39.254 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.016 local terms energy: -59.058439 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -92.414989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414989 (E_RNA) where: Base-Base interactions energy: -30.170 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.159 local terms energy: -62.085976 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.333 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -93.116650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.116650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.116650 (E_RNA) where: Base-Base interactions energy: -28.152 where: short stacking energy: -28.882 Base-Backbone interact. energy: 0.035 local terms energy: -64.999390 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -84.649009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.649009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.649009 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.173 local terms energy: -51.467905 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -6.572 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -77.242530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.242530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.242530 (E_RNA) where: Base-Base interactions energy: -25.371 where: short stacking energy: -25.369 Base-Backbone interact. energy: -0.299 local terms energy: -51.573007 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -74.321143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.321143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.321143 (E_RNA) where: Base-Base interactions energy: -21.119 where: short stacking energy: -18.607 Base-Backbone interact. energy: -1.355 local terms energy: -51.847202 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: 2.647 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -69.543731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.543731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.543731 (E_RNA) where: Base-Base interactions energy: -24.739 where: short stacking energy: -24.739 Base-Backbone interact. energy: -0.095 local terms energy: -44.709911 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -7.046 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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -121.789986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.789986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.789986 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -44.880 Base-Backbone interact. energy: -0.001 local terms energy: -73.100028 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -10.483 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -109.916165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.916165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.916165 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -35.394 Base-Backbone interact. energy: -2.286 local terms energy: -69.085729 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -9.378 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -111.747400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.747400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.747400 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.021 local terms energy: -70.508369 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -12.969 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: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -99.201981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.201981 (E_RNA) where: Base-Base interactions energy: -36.872 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.339 local terms energy: -61.990864 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -5.473 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: 134 Temperature: 1.100000 Total energy: -102.133495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133495 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -41.012 Base-Backbone interact. energy: 0.149 local terms energy: -61.095373 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -86.937164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.937164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.937164 (E_RNA) where: Base-Base interactions energy: -28.166 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.181 local terms energy: -58.589407 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -5.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -82.607241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.607241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.607241 (E_RNA) where: Base-Base interactions energy: -22.409 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.126 local terms energy: -60.072643 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -10.136 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -80.640659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.640659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.640659 (E_RNA) where: Base-Base interactions energy: -21.407 where: short stacking energy: -21.407 Base-Backbone interact. energy: -0.083 local terms energy: -59.150497 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -83.157574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.157574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.157574 (E_RNA) where: Base-Base interactions energy: -26.921 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.035 local terms energy: -56.201085 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -4.022 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -66.496064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.496064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.496064 (E_RNA) where: Base-Base interactions energy: -19.499 where: short stacking energy: -19.499 Base-Backbone interact. energy: -0.224 local terms energy: -46.772767 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: 0.144 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -118.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.974509 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.022 local terms energy: -72.990040 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -124.742973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.742973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.742973 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.802 local terms energy: -74.026909 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -10.954 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -111.201693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.201693 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -45.664 Base-Backbone interact. energy: 1.391 local terms energy: -67.058016 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -9.739 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: 135 Temperature: 1.050000 Total energy: -100.401973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.401973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.401973 (E_RNA) where: Base-Base interactions energy: -47.695 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.193 local terms energy: -52.513968 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -91.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.738617 (E_RNA) where: Base-Base interactions energy: -30.705 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.183 local terms energy: -60.850839 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -93.850922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.850922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.850922 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.067 local terms energy: -61.032833 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -80.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.438897 (E_RNA) where: Base-Base interactions energy: -26.357 where: short stacking energy: -26.357 Base-Backbone interact. energy: 0.292 local terms energy: -54.373870 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -96.381398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.381398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.381398 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.034 local terms energy: -61.430423 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -11.219 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -72.897480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.897480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.897480 (E_RNA) where: Base-Base interactions energy: -18.466 where: short stacking energy: -18.466 Base-Backbone interact. energy: -0.119 local terms energy: -54.313186 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -72.717579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.717579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.717579 (E_RNA) where: Base-Base interactions energy: -18.057 where: short stacking energy: -18.057 Base-Backbone interact. energy: -0.085 local terms energy: -54.575122 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: 1.881 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -117.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.899492 (E_RNA) where: Base-Base interactions energy: -43.563 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.291 local terms energy: -74.045348 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -13.157 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -110.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.340202 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.079 local terms energy: -68.508350 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -10.349 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -118.329171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.329171 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.313 local terms energy: -73.127060 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -106.081373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.081373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.081373 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.046 local terms energy: -68.618722 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -100.536535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.536535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536535 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.011 local terms energy: -59.018211 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -9.103 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -88.500737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.500737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.500737 (E_RNA) where: Base-Base interactions energy: -33.219 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.239 local terms energy: -55.042446 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -80.262030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.262030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.262030 (E_RNA) where: Base-Base interactions energy: -20.796 where: short stacking energy: -21.039 Base-Backbone interact. energy: -0.492 local terms energy: -58.973904 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -79.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.150355 (E_RNA) where: Base-Base interactions energy: -23.482 where: short stacking energy: -21.708 Base-Backbone interact. energy: -0.096 local terms energy: -55.572508 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -78.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.139979 (E_RNA) where: Base-Base interactions energy: -26.284 where: short stacking energy: -26.284 Base-Backbone interact. energy: 2.397 local terms energy: -54.253139 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -1.502 tors. eta vs tors. theta energy: -6.037 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -70.526192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.526192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.526192 (E_RNA) where: Base-Base interactions energy: -30.729 where: short stacking energy: -24.677 Base-Backbone interact. energy: -0.356 local terms energy: -39.441990 where: bonds (distance) C4'-P energy: -8.265 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: 1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -125.404831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.404831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.404831 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -50.114 Base-Backbone interact. energy: 0.045 local terms energy: -75.335543 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -13.345 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: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -125.247778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.247778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247778 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -49.555 Base-Backbone interact. energy: -1.340 local terms energy: -74.352300 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -10.925 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -102.852143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.852143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.852143 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -40.218 Base-Backbone interact. energy: -0.195 local terms energy: -58.496752 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -98.399795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.399795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.399795 (E_RNA) where: Base-Base interactions energy: -33.052 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.028 local terms energy: -65.320477 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -5.840 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -100.418140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.418140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.418140 (E_RNA) where: Base-Base interactions energy: -39.869 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.298 local terms energy: -60.251271 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -2.538 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -88.194930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.194930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.194930 (E_RNA) where: Base-Base interactions energy: -34.497 where: short stacking energy: -34.393 Base-Backbone interact. energy: -1.661 local terms energy: -52.037437 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: 0.484 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -83.778273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.778273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.778273 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -31.627 Base-Backbone interact. energy: -0.159 local terms energy: -51.198553 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -80.064361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.064361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.064361 (E_RNA) where: Base-Base interactions energy: -20.984 where: short stacking energy: -20.984 Base-Backbone interact. energy: -0.181 local terms energy: -58.899303 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -78.624438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.624438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.624438 (E_RNA) where: Base-Base interactions energy: -29.641 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.028 local terms energy: -48.954637 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -84.982777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982777 (E_RNA) where: Base-Base interactions energy: -28.653 where: short stacking energy: -28.653 Base-Backbone interact. energy: -0.029 local terms energy: -56.300245 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -115.944862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.944862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.944862 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -48.408 Base-Backbone interact. energy: -0.067 local terms energy: -67.469945 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -118.548846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.548846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.548846 (E_RNA) where: Base-Base interactions energy: -46.731 where: short stacking energy: -42.023 Base-Backbone interact. energy: -0.132 local terms energy: -71.685634 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -12.225 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: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -100.486386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486386 (E_RNA) where: Base-Base interactions energy: -37.753 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.193 local terms energy: -62.540370 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -97.819704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.819704 (E_RNA) where: Base-Base interactions energy: -33.678 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.201 local terms energy: -63.940940 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.552 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -94.275605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.275605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275605 (E_RNA) where: Base-Base interactions energy: -37.920 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.076 local terms energy: -56.279860 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -93.051590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.051590 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.232 local terms energy: -62.485560 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -85.038270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.038270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.038270 (E_RNA) where: Base-Base interactions energy: -32.181 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.035 local terms energy: -52.822263 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -82.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.979932 (E_RNA) where: Base-Base interactions energy: -29.051 where: short stacking energy: -29.051 Base-Backbone interact. energy: -0.139 local terms energy: -53.789388 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -73.672053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.672053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.672053 (E_RNA) where: Base-Base interactions energy: -20.705 where: short stacking energy: -21.105 Base-Backbone interact. energy: -0.092 local terms energy: -52.874347 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -71.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.819326 (E_RNA) where: Base-Base interactions energy: -17.808 where: short stacking energy: -17.808 Base-Backbone interact. energy: -0.174 local terms energy: -53.837444 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -125.087569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.087569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.087569 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.320 local terms energy: -75.318708 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -122.792092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.792092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.792092 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.410 local terms energy: -78.086751 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -17.919 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -120.009490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.009490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.009490 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -48.878 Base-Backbone interact. energy: -0.012 local terms energy: -71.120319 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -97.614338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.614338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614338 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -36.121 Base-Backbone interact. energy: -0.437 local terms energy: -61.056784 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -8.332 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: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -93.604116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.604116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.604116 (E_RNA) where: Base-Base interactions energy: -39.277 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.148 local terms energy: -54.178750 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -4.898 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -93.351334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.351334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.351334 (E_RNA) where: Base-Base interactions energy: -29.937 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.012 local terms energy: -63.402157 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -80.316332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.316332 (E_RNA) where: Base-Base interactions energy: -40.676 where: short stacking energy: -40.676 Base-Backbone interact. energy: 1.006 local terms energy: -40.646489 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -81.579185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.579185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.579185 (E_RNA) where: Base-Base interactions energy: -27.333 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.344 local terms energy: -53.901890 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -85.967515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.967515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.967515 (E_RNA) where: Base-Base interactions energy: -29.829 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.110 local terms energy: -56.028420 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -4.076 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -85.632781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.632781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.632781 (E_RNA) where: Base-Base interactions energy: -24.644 where: short stacking energy: -24.644 Base-Backbone interact. energy: -0.338 local terms energy: -60.650958 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -6.221 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -104.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.864551 (E_RNA) where: Base-Base interactions energy: -36.280 where: short stacking energy: -36.280 Base-Backbone interact. energy: -0.255 local terms energy: -68.329400 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -118.108937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.108937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.108937 (E_RNA) where: Base-Base interactions energy: -44.991 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.118 local terms energy: -73.000289 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -101.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.366358 (E_RNA) where: Base-Base interactions energy: -30.897 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.182 local terms energy: -70.287336 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -11.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -105.593813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.593813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.593813 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -39.340 Base-Backbone interact. energy: -0.043 local terms energy: -66.210125 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -87.787870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.787870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.787870 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.403 local terms energy: -56.098523 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -102.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.963658 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -36.909 Base-Backbone interact. energy: -0.303 local terms energy: -59.589679 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -80.608600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.608600 (E_RNA) where: Base-Base interactions energy: -23.072 where: short stacking energy: -20.915 Base-Backbone interact. energy: 0.173 local terms energy: -57.708832 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: 0.355 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -78.755079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.755079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.755079 (E_RNA) where: Base-Base interactions energy: -16.168 where: short stacking energy: -16.168 Base-Backbone interact. energy: -0.287 local terms energy: -62.300781 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -3.861 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -71.307883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.307883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.307883 (E_RNA) where: Base-Base interactions energy: -15.005 where: short stacking energy: -15.005 Base-Backbone interact. energy: -0.124 local terms energy: -56.179454 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -81.787313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.787313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.787313 (E_RNA) where: Base-Base interactions energy: -25.614 where: short stacking energy: -25.614 Base-Backbone interact. energy: -0.098 local terms energy: -56.075025 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -1.762 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -128.696063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.696063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.696063 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.074 local terms energy: -70.698655 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -116.799120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.799120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.799120 (E_RNA) where: Base-Base interactions energy: -41.199 where: short stacking energy: -41.199 Base-Backbone interact. energy: -0.002 local terms energy: -75.597550 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -14.085 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -102.708432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.708432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.708432 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -40.149 Base-Backbone interact. energy: -1.301 local terms energy: -61.839406 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -104.728832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.728832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.728832 (E_RNA) where: Base-Base interactions energy: -40.655 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.042 local terms energy: -64.031668 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -10.739 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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -90.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589204 (E_RNA) where: Base-Base interactions energy: -36.568 where: short stacking energy: -32.521 Base-Backbone interact. energy: -0.197 local terms energy: -53.824313 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -82.008521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.008521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.008521 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -26.092 Base-Backbone interact. energy: 0.076 local terms energy: -54.248988 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -80.978787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.978787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.978787 (E_RNA) where: Base-Base interactions energy: -25.170 where: short stacking energy: -25.170 Base-Backbone interact. energy: 0.334 local terms energy: -56.142937 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -4.989 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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -80.073147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.073147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.073147 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -25.401 Base-Backbone interact. energy: -0.312 local terms energy: -52.669019 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -74.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.090537 (E_RNA) where: Base-Base interactions energy: -23.634 where: short stacking energy: -23.634 Base-Backbone interact. energy: -0.065 local terms energy: -50.391911 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -1.642 tors. eta vs tors. theta energy: -2.661 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: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -65.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.592851 (E_RNA) where: Base-Base interactions energy: -13.666 where: short stacking energy: -13.666 Base-Backbone interact. energy: -0.871 local terms energy: -51.056258 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -128.808477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.808477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.808477 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.009 local terms energy: -81.513909 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -111.576915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.576915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.576915 (E_RNA) where: Base-Base interactions energy: -40.121 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.216 local terms energy: -71.240259 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -108.073884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.073884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.073884 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -39.109 Base-Backbone interact. energy: -1.155 local terms energy: -67.809752 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -114.476670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.476670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.476670 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.087 local terms energy: -72.150701 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -13.494 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: 142 Temperature: 1.100000 Total energy: -88.455508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.455508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.455508 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.236 local terms energy: -58.424709 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -83.398212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.398212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.398212 (E_RNA) where: Base-Base interactions energy: -24.740 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.239 local terms energy: -58.419638 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -11.546 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -85.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.989538 (E_RNA) where: Base-Base interactions energy: -22.037 where: short stacking energy: -22.037 Base-Backbone interact. energy: -0.051 local terms energy: -63.901303 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -81.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.922431 (E_RNA) where: Base-Base interactions energy: -27.442 where: short stacking energy: -27.442 Base-Backbone interact. energy: -0.131 local terms energy: -54.349399 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -77.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.796763 (E_RNA) where: Base-Base interactions energy: -25.988 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.876 local terms energy: -50.932210 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -3.633 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -81.202508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.202508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.202508 (E_RNA) where: Base-Base interactions energy: -23.266 where: short stacking energy: -23.353 Base-Backbone interact. energy: -0.008 local terms energy: -57.927938 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -0.913 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: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -116.992044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.992044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.992044 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.320 local terms energy: -68.507109 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.007 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -124.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.260456 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.184 local terms energy: -76.396294 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -109.259130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.259130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259130 (E_RNA) where: Base-Base interactions energy: -43.308 where: short stacking energy: -42.992 Base-Backbone interact. energy: -0.818 local terms energy: -65.132963 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -111.217996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.217996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.217996 (E_RNA) where: Base-Base interactions energy: -47.862 where: short stacking energy: -45.108 Base-Backbone interact. energy: 0.288 local terms energy: -63.644040 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -12.772 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -99.087000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.087000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.087000 (E_RNA) where: Base-Base interactions energy: -38.981 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.063 local terms energy: -60.043300 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -83.498100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.498100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.498100 (E_RNA) where: Base-Base interactions energy: -35.371 where: short stacking energy: -33.026 Base-Backbone interact. energy: -0.230 local terms energy: -47.897537 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -94.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.812269 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.021 local terms energy: -60.111925 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -85.516605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.516605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.516605 (E_RNA) where: Base-Base interactions energy: -26.330 where: short stacking energy: -25.919 Base-Backbone interact. energy: -0.213 local terms energy: -58.973312 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -82.538622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.538622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.538622 (E_RNA) where: Base-Base interactions energy: -28.548 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.281 local terms energy: -53.709736 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -71.123649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.123649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.123649 (E_RNA) where: Base-Base interactions energy: -18.640 where: short stacking energy: -18.640 Base-Backbone interact. energy: 0.874 local terms energy: -53.357767 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -127.545322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.545322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.545322 (E_RNA) where: Base-Base interactions energy: -51.525 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.715 local terms energy: -75.305739 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.395 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -125.357773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.357773 (E_RNA) where: Base-Base interactions energy: -50.679 where: short stacking energy: -43.160 Base-Backbone interact. energy: -0.169 local terms energy: -74.509712 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -12.833 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -102.085769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.085769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.085769 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -33.183 Base-Backbone interact. energy: 0.102 local terms energy: -68.174696 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -93.870713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.870713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.870713 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -33.477 Base-Backbone interact. energy: -0.710 local terms energy: -59.347452 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -4.549 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -98.745628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.745628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745628 (E_RNA) where: Base-Base interactions energy: -33.924 where: short stacking energy: -33.344 Base-Backbone interact. energy: -1.280 local terms energy: -63.541925 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -9.644 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -84.931335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.931335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.931335 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.265 local terms energy: -57.220653 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -81.910400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.910400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.910400 (E_RNA) where: Base-Base interactions energy: -29.422 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.046 local terms energy: -52.442318 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -72.945898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.945898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.945898 (E_RNA) where: Base-Base interactions energy: -20.942 where: short stacking energy: -21.042 Base-Backbone interact. energy: 0.672 local terms energy: -52.675084 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -72.823776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.823776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.823776 (E_RNA) where: Base-Base interactions energy: -19.026 where: short stacking energy: -19.026 Base-Backbone interact. energy: -0.127 local terms energy: -53.671125 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -68.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.648151 (E_RNA) where: Base-Base interactions energy: -20.203 where: short stacking energy: -20.203 Base-Backbone interact. energy: -0.485 local terms energy: -47.960217 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 3.345 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -120.184088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.184088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.184088 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.287 local terms energy: -74.652616 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -117.716450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.716450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.716450 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -38.596 Base-Backbone interact. energy: -0.071 local terms energy: -79.049702 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -95.678380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.678380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678380 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -29.478 Base-Backbone interact. energy: -1.380 local terms energy: -64.820036 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -92.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.771808 (E_RNA) where: Base-Base interactions energy: -32.377 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.350 local terms energy: -60.044793 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -96.272825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.272825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.272825 (E_RNA) where: Base-Base interactions energy: -27.363 where: short stacking energy: -28.163 Base-Backbone interact. energy: -0.204 local terms energy: -68.705202 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -88.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.351566 (E_RNA) where: Base-Base interactions energy: -36.078 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.192 local terms energy: -52.081899 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -3.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -86.474832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.474832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.474832 (E_RNA) where: Base-Base interactions energy: -27.568 where: short stacking energy: -27.568 Base-Backbone interact. energy: -1.285 local terms energy: -57.622324 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -73.835089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.835089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.835089 (E_RNA) where: Base-Base interactions energy: -26.138 where: short stacking energy: -25.388 Base-Backbone interact. energy: -0.279 local terms energy: -47.417912 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -4.083 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -68.574323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.574323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.574323 (E_RNA) where: Base-Base interactions energy: -11.085 where: short stacking energy: -11.085 Base-Backbone interact. energy: -0.366 local terms energy: -57.123180 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -75.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.583283 (E_RNA) where: Base-Base interactions energy: -20.902 where: short stacking energy: -18.972 Base-Backbone interact. energy: -0.583 local terms energy: -54.098507 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -111.522860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.522860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.522860 (E_RNA) where: Base-Base interactions energy: -40.224 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.126 local terms energy: -71.172638 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -14.139 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -112.313919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.313919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.313919 (E_RNA) where: Base-Base interactions energy: -52.986 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.079 local terms energy: -59.249504 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -13.633 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -105.506830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.506830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.506830 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.514 local terms energy: -63.592212 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -114.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520689 (E_RNA) where: Base-Base interactions energy: -39.809 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.011 local terms energy: -74.700580 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -8.493 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -96.201839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.201839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.201839 (E_RNA) where: Base-Base interactions energy: -27.769 where: short stacking energy: -27.769 Base-Backbone interact. energy: 0.069 local terms energy: -68.501234 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -92.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.020810 (E_RNA) where: Base-Base interactions energy: -36.573 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.168 local terms energy: -55.279733 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -82.913518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.913518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.913518 (E_RNA) where: Base-Base interactions energy: -25.014 where: short stacking energy: -25.014 Base-Backbone interact. energy: 0.330 local terms energy: -58.228792 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -74.589313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.589313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.589313 (E_RNA) where: Base-Base interactions energy: -22.612 where: short stacking energy: -22.943 Base-Backbone interact. energy: -0.492 local terms energy: -51.485351 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 0.631 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -74.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.166132 (E_RNA) where: Base-Base interactions energy: -23.648 where: short stacking energy: -23.134 Base-Backbone interact. energy: -0.318 local terms energy: -50.200174 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -70.719360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.719360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.719360 (E_RNA) where: Base-Base interactions energy: -20.987 where: short stacking energy: -15.228 Base-Backbone interact. energy: -0.155 local terms energy: -49.576704 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -116.442938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.442938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.442938 (E_RNA) where: Base-Base interactions energy: -46.784 where: short stacking energy: -46.527 Base-Backbone interact. energy: -0.020 local terms energy: -69.639421 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.617 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: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -116.769385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.769385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.769385 (E_RNA) where: Base-Base interactions energy: -43.695 where: short stacking energy: -43.695 Base-Backbone interact. energy: -0.248 local terms energy: -72.825589 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -105.759132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.759132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.759132 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -39.169 Base-Backbone interact. energy: -0.131 local terms energy: -66.459804 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -9.495 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: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -100.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414305 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -41.123 Base-Backbone interact. energy: -0.865 local terms energy: -57.711428 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -4.494 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -88.679904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679904 (E_RNA) where: Base-Base interactions energy: -21.915 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.290 local terms energy: -66.474459 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -99.158421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.158421 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.016 local terms energy: -59.893376 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -86.690945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.690945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.690945 (E_RNA) where: Base-Base interactions energy: -35.005 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.125 local terms energy: -51.561873 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -6.499 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -81.890415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.890415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.890415 (E_RNA) where: Base-Base interactions energy: -21.758 where: short stacking energy: -22.458 Base-Backbone interact. energy: -0.179 local terms energy: -59.953178 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -71.511700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.511700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.511700 (E_RNA) where: Base-Base interactions energy: -21.148 where: short stacking energy: -18.870 Base-Backbone interact. energy: -0.007 local terms energy: -50.356471 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -75.449331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.449331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.449331 (E_RNA) where: Base-Base interactions energy: -17.924 where: short stacking energy: -16.869 Base-Backbone interact. energy: -0.166 local terms energy: -57.359519 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -4.053 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: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -114.776865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.776865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.776865 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.012 local terms energy: -74.773262 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -117.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.967155 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.117 local terms energy: -75.145868 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -107.494281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.494281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.494281 (E_RNA) where: Base-Base interactions energy: -35.760 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.106 local terms energy: -71.628165 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -15.304 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -94.622362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.622362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.622362 (E_RNA) where: Base-Base interactions energy: -35.936 where: short stacking energy: -35.936 Base-Backbone interact. energy: -0.880 local terms energy: -57.806700 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -5.241 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -91.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.530867 (E_RNA) where: Base-Base interactions energy: -27.251 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.141 local terms energy: -64.138241 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -83.723866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.723866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.723866 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.143 local terms energy: -56.550985 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 2.090 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -113.673159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673159 (E_RNA) where: Base-Base interactions energy: -49.630 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.037 local terms energy: -64.006252 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -80.702513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.702513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.702513 (E_RNA) where: Base-Base interactions energy: -19.493 where: short stacking energy: -19.693 Base-Backbone interact. energy: -0.413 local terms energy: -60.795621 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -73.752166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.752166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.752166 (E_RNA) where: Base-Base interactions energy: -15.949 where: short stacking energy: -11.036 Base-Backbone interact. energy: -0.311 local terms energy: -57.492526 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -73.187276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.187276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.187276 (E_RNA) where: Base-Base interactions energy: -19.529 where: short stacking energy: -19.522 Base-Backbone interact. energy: -0.036 local terms energy: -53.622073 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -115.413444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.413444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.413444 (E_RNA) where: Base-Base interactions energy: -45.765 where: short stacking energy: -45.765 Base-Backbone interact. energy: -0.682 local terms energy: -68.966911 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -10.854 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -118.410966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410966 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.021 local terms energy: -75.683769 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -11.496 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -97.857376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.857376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.857376 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -32.815 Base-Backbone interact. energy: -0.011 local terms energy: -65.031500 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -102.080912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.080912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.080912 (E_RNA) where: Base-Base interactions energy: -39.108 where: short stacking energy: -39.108 Base-Backbone interact. energy: -0.197 local terms energy: -62.775567 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -92.681375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.681375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.681375 (E_RNA) where: Base-Base interactions energy: -31.785 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.142 local terms energy: -60.753862 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.761 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -84.264961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.264961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.264961 (E_RNA) where: Base-Base interactions energy: -27.498 where: short stacking energy: -27.498 Base-Backbone interact. energy: -0.066 local terms energy: -56.701488 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -81.677512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.677512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.677512 (E_RNA) where: Base-Base interactions energy: -21.971 where: short stacking energy: -21.971 Base-Backbone interact. energy: -0.174 local terms energy: -59.532117 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -78.982369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.982369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.982369 (E_RNA) where: Base-Base interactions energy: -21.509 where: short stacking energy: -20.098 Base-Backbone interact. energy: -0.153 local terms energy: -57.320223 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -6.852 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -85.553446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553446 (E_RNA) where: Base-Base interactions energy: -25.785 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.588 local terms energy: -59.180623 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -74.309156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.309156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.309156 (E_RNA) where: Base-Base interactions energy: -26.888 where: short stacking energy: -26.888 Base-Backbone interact. energy: -0.081 local terms energy: -47.340260 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -1.671 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -127.996183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.996183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996183 (E_RNA) where: Base-Base interactions energy: -53.627 where: short stacking energy: -53.627 Base-Backbone interact. energy: -0.028 local terms energy: -74.340620 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -127.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.013201 (E_RNA) where: Base-Base interactions energy: -50.576 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.113 local terms energy: -76.323807 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -100.416600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.416600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.416600 (E_RNA) where: Base-Base interactions energy: -31.803 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.248 local terms energy: -68.366260 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -7.735 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -91.485148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.485148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.485148 (E_RNA) where: Base-Base interactions energy: -31.676 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.063 local terms energy: -59.746004 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -7.702 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -98.915384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.915384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.915384 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -36.725 Base-Backbone interact. energy: -1.379 local terms energy: -55.234985 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -5.280 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -98.278867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.278867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.278867 (E_RNA) where: Base-Base interactions energy: -34.590 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.340 local terms energy: -63.349182 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -5.580 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -79.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.384981 (E_RNA) where: Base-Base interactions energy: -17.255 where: short stacking energy: -16.549 Base-Backbone interact. energy: 2.171 local terms energy: -64.301096 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -75.995416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.995416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.995416 (E_RNA) where: Base-Base interactions energy: -25.120 where: short stacking energy: -24.149 Base-Backbone interact. energy: -0.415 local terms energy: -50.459904 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: 0.087 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -75.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.430725 (E_RNA) where: Base-Base interactions energy: -19.049 where: short stacking energy: -18.062 Base-Backbone interact. energy: -0.234 local terms energy: -56.147189 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: 2.064 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -76.802726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.802726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.802726 (E_RNA) where: Base-Base interactions energy: -20.052 where: short stacking energy: -20.052 Base-Backbone interact. energy: 0.538 local terms energy: -57.288704 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -122.256326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.256326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.256326 (E_RNA) where: Base-Base interactions energy: -44.747 where: short stacking energy: -44.155 Base-Backbone interact. energy: -0.010 local terms energy: -77.499088 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -105.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.883586 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.084 local terms energy: -63.472313 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -119.058429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.058429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.058429 (E_RNA) where: Base-Base interactions energy: -43.700 where: short stacking energy: -43.700 Base-Backbone interact. energy: -1.079 local terms energy: -74.280017 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -17.322 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -103.533255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.533255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.533255 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.002 local terms energy: -67.220936 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -101.129233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.129233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129233 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.276 local terms energy: -63.079962 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -80.207923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.207923 (E_RNA) where: Base-Base interactions energy: -21.959 where: short stacking energy: -21.959 Base-Backbone interact. energy: 0.586 local terms energy: -58.835719 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -86.052744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.052744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.052744 (E_RNA) where: Base-Base interactions energy: -27.297 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.796 local terms energy: -57.959997 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -8.207 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -79.271342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.271342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.271342 (E_RNA) where: Base-Base interactions energy: -21.645 where: short stacking energy: -21.645 Base-Backbone interact. energy: -0.258 local terms energy: -57.368565 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -4.014 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: 151 Temperature: 1.300000 Total energy: -92.016727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.016727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.016727 (E_RNA) where: Base-Base interactions energy: -35.173 where: short stacking energy: -35.173 Base-Backbone interact. energy: 0.272 local terms energy: -57.115534 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -8.485 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -73.481986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.481986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.481986 (E_RNA) where: Base-Base interactions energy: -20.517 where: short stacking energy: -20.517 Base-Backbone interact. energy: -0.316 local terms energy: -52.649483 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -135.192614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.192614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.192614 (E_RNA) where: Base-Base interactions energy: -59.255 where: short stacking energy: -59.255 Base-Backbone interact. energy: 0.570 local terms energy: -76.507887 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -17.738 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -121.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.446169 (E_RNA) where: Base-Base interactions energy: -47.651 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.001 local terms energy: -73.794634 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -17.694 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: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -105.911065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.911065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.911065 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.130 local terms energy: -61.882726 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -12.089 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -109.663041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.663041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.663041 (E_RNA) where: Base-Base interactions energy: -36.540 where: short stacking energy: -36.050 Base-Backbone interact. energy: 0.192 local terms energy: -73.314526 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -92.702217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.702217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.702217 (E_RNA) where: Base-Base interactions energy: -28.263 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.014 local terms energy: -64.425627 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -8.983 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: 152 Temperature: 1.150000 Total energy: -88.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.530698 (E_RNA) where: Base-Base interactions energy: -30.670 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.171 local terms energy: -57.689600 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -81.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.377477 (E_RNA) where: Base-Base interactions energy: -26.377 where: short stacking energy: -26.643 Base-Backbone interact. energy: 1.898 local terms energy: -56.898316 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -4.462 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -81.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.441927 (E_RNA) where: Base-Base interactions energy: -26.271 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.432 local terms energy: -54.739220 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -71.827200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.827200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.827200 (E_RNA) where: Base-Base interactions energy: -27.087 where: short stacking energy: -27.087 Base-Backbone interact. energy: 0.002 local terms energy: -44.742341 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -8.624 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -0.123 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -71.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.187273 (E_RNA) where: Base-Base interactions energy: -22.298 where: short stacking energy: -18.773 Base-Backbone interact. energy: -0.754 local terms energy: -48.135555 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: 0.620 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: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -128.017373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.017373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.017373 (E_RNA) where: Base-Base interactions energy: -48.794 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.052 local terms energy: -79.171020 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -14.869 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -115.114060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.114060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.114060 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.241 local terms energy: -70.540777 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -15.000 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -107.525867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525867 (E_RNA) where: Base-Base interactions energy: -33.105 where: short stacking energy: -32.426 Base-Backbone interact. energy: -1.171 local terms energy: -73.250408 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -6.149 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -104.324106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.324106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.324106 (E_RNA) where: Base-Base interactions energy: -32.759 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.088 local terms energy: -71.477590 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -7.849 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -106.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.122346 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.153 local terms energy: -66.746540 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -11.121 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: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -100.290760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.290760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.290760 (E_RNA) where: Base-Base interactions energy: -40.225 where: short stacking energy: -40.225 Base-Backbone interact. energy: -0.002 local terms energy: -60.063135 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -86.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.730117 (E_RNA) where: Base-Base interactions energy: -28.558 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.220 local terms energy: -57.952058 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -82.912815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.912815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.912815 (E_RNA) where: Base-Base interactions energy: -32.887 where: short stacking energy: -32.887 Base-Backbone interact. energy: -0.029 local terms energy: -49.996126 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -4.432 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -72.710448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.710448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.710448 (E_RNA) where: Base-Base interactions energy: -24.971 where: short stacking energy: -22.450 Base-Backbone interact. energy: 1.093 local terms energy: -48.832249 where: bonds (distance) C4'-P energy: -8.617 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -73.883214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.883214 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -22.490 Base-Backbone interact. energy: -0.217 local terms energy: -48.783955 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -113.400101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.400101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.400101 (E_RNA) where: Base-Base interactions energy: -45.745 where: short stacking energy: -45.745 Base-Backbone interact. energy: -0.125 local terms energy: -67.530498 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -115.395176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395176 (E_RNA) where: Base-Base interactions energy: -41.989 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.040 local terms energy: -73.366201 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -112.733533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.733533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.733533 (E_RNA) where: Base-Base interactions energy: -44.796 where: short stacking energy: -44.796 Base-Backbone interact. energy: -0.013 local terms energy: -67.924431 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -13.850 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: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -100.572823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.572823 (E_RNA) where: Base-Base interactions energy: -36.560 where: short stacking energy: -36.560 Base-Backbone interact. energy: -0.144 local terms energy: -63.869049 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.348 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -105.618845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.618845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.618845 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -35.703 Base-Backbone interact. energy: -0.635 local terms energy: -67.886015 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -91.441316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.441316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.441316 (E_RNA) where: Base-Base interactions energy: -30.973 where: short stacking energy: -30.973 Base-Backbone interact. energy: 1.464 local terms energy: -61.932496 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -93.218438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.218438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218438 (E_RNA) where: Base-Base interactions energy: -31.636 where: short stacking energy: -31.636 Base-Backbone interact. energy: -0.136 local terms energy: -61.447177 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -79.734918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.734918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.734918 (E_RNA) where: Base-Base interactions energy: -24.896 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.175 local terms energy: -54.664284 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -78.928104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.928104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.928104 (E_RNA) where: Base-Base interactions energy: -24.635 where: short stacking energy: -22.128 Base-Backbone interact. energy: -0.011 local terms energy: -54.282646 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -2.989 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: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -74.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.134712 (E_RNA) where: Base-Base interactions energy: -27.486 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.479 local terms energy: -46.169372 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -0.361 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: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -111.613880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.613880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.613880 (E_RNA) where: Base-Base interactions energy: -44.448 where: short stacking energy: -44.448 Base-Backbone interact. energy: -0.074 local terms energy: -67.092046 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -116.388664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388664 (E_RNA) where: Base-Base interactions energy: -42.548 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.174 local terms energy: -73.667227 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -106.820950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820950 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.031 local terms energy: -61.854844 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -11.057 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -88.408949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.408949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.408949 (E_RNA) where: Base-Base interactions energy: -20.648 where: short stacking energy: -20.061 Base-Backbone interact. energy: -0.287 local terms energy: -67.474202 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -6.802 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -93.043289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.043289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.043289 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -31.510 Base-Backbone interact. energy: 0.457 local terms energy: -60.956559 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -85.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.655809 (E_RNA) where: Base-Base interactions energy: -29.137 where: short stacking energy: -25.864 Base-Backbone interact. energy: -0.032 local terms energy: -56.486375 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -89.626872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.626872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.626872 (E_RNA) where: Base-Base interactions energy: -32.001 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.224 local terms energy: -57.401760 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -90.246235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.246235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.246235 (E_RNA) where: Base-Base interactions energy: -33.075 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.430 local terms energy: -56.741086 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -81.647562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.647562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.647562 (E_RNA) where: Base-Base interactions energy: -31.653 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.058 local terms energy: -49.936709 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -65.429410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.429410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.429410 (E_RNA) where: Base-Base interactions energy: -19.971 where: short stacking energy: -19.971 Base-Backbone interact. energy: -0.253 local terms energy: -45.205643 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 1.342 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -112.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809882 (E_RNA) where: Base-Base interactions energy: -41.320 where: short stacking energy: -41.320 Base-Backbone interact. energy: -0.399 local terms energy: -71.090154 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -112.619315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.619315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.619315 (E_RNA) where: Base-Base interactions energy: -41.163 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.884 local terms energy: -70.571556 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -102.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083616 (E_RNA) where: Base-Base interactions energy: -36.240 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.131 local terms energy: -65.713356 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -11.733 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -100.350735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.350735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350735 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.195 local terms energy: -65.622028 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -96.376005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.376005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.376005 (E_RNA) where: Base-Base interactions energy: -37.672 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.684 local terms energy: -58.020543 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -9.461 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: 156 Temperature: 1.150000 Total energy: -89.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.004339 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.181 local terms energy: -51.836972 where: bonds (distance) C4'-P energy: -4.735 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -82.685045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685045 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -33.203 Base-Backbone interact. energy: 0.491 local terms energy: -49.168519 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -81.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.619921 (E_RNA) where: Base-Base interactions energy: -30.901 where: short stacking energy: -30.901 Base-Backbone interact. energy: 0.544 local terms energy: -51.263086 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -80.462816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.462816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.462816 (E_RNA) where: Base-Base interactions energy: -28.442 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.084 local terms energy: -51.937125 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -71.468417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.468417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.468417 (E_RNA) where: Base-Base interactions energy: -21.724 where: short stacking energy: -18.042 Base-Backbone interact. energy: 1.792 local terms energy: -51.536260 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -131.083561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.083561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.083561 (E_RNA) where: Base-Base interactions energy: -56.970 where: short stacking energy: -56.970 Base-Backbone interact. energy: -0.105 local terms energy: -74.008722 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -14.710 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -115.661627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.661627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.661627 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.083 local terms energy: -75.958146 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -14.150 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -117.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.073677 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.002 local terms energy: -69.709258 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -10.392 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -107.517016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.517016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.517016 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.006 local terms energy: -66.089267 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -7.412 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: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -93.067689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.067689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.067689 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -30.998 Base-Backbone interact. energy: -0.865 local terms energy: -61.204645 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -84.383647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.383647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.383647 (E_RNA) where: Base-Base interactions energy: -29.091 where: short stacking energy: -30.391 Base-Backbone interact. energy: 0.119 local terms energy: -55.411527 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -2.412 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -85.851341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.851341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.851341 (E_RNA) where: Base-Base interactions energy: -29.393 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.043 local terms energy: -56.415836 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -1.971 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -76.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.771723 (E_RNA) where: Base-Base interactions energy: -23.674 where: short stacking energy: -23.045 Base-Backbone interact. energy: -0.087 local terms energy: -53.010984 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -71.163172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.163172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.163172 (E_RNA) where: Base-Base interactions energy: -20.837 where: short stacking energy: -17.824 Base-Backbone interact. energy: -0.181 local terms energy: -50.145104 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -74.133752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.133752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.133752 (E_RNA) where: Base-Base interactions energy: -19.048 where: short stacking energy: -18.955 Base-Backbone interact. energy: -0.329 local terms energy: -54.757487 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -118.953149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.953149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.953149 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.002 local terms energy: -70.386441 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -11.326 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: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -113.676985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.676985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.676985 (E_RNA) where: Base-Base interactions energy: -44.526 where: short stacking energy: -44.703 Base-Backbone interact. energy: 0.426 local terms energy: -69.576495 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -112.776165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.776165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.776165 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.000 local terms energy: -65.831792 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -98.887646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.887646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.887646 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.258 local terms energy: -65.043616 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -99.762344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.762344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.762344 (E_RNA) where: Base-Base interactions energy: -32.005 where: short stacking energy: -32.005 Base-Backbone interact. energy: -0.096 local terms energy: -67.661174 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -93.963754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.963754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.963754 (E_RNA) where: Base-Base interactions energy: -34.172 where: short stacking energy: -34.996 Base-Backbone interact. energy: -0.015 local terms energy: -59.776929 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -77.664202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.664202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.664202 (E_RNA) where: Base-Base interactions energy: -21.860 where: short stacking energy: -21.860 Base-Backbone interact. energy: -0.299 local terms energy: -55.505159 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -81.683277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.683277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.683277 (E_RNA) where: Base-Base interactions energy: -26.253 where: short stacking energy: -26.253 Base-Backbone interact. energy: -0.165 local terms energy: -55.265189 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -1.920 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -66.587768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.587768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.587768 (E_RNA) where: Base-Base interactions energy: -13.452 where: short stacking energy: -13.452 Base-Backbone interact. energy: -0.555 local terms energy: -52.580782 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -67.543991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.543991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.543991 (E_RNA) where: Base-Base interactions energy: -15.817 where: short stacking energy: -15.817 Base-Backbone interact. energy: 0.861 local terms energy: -52.588105 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -128.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.927579 (E_RNA) where: Base-Base interactions energy: -56.321 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.080 local terms energy: -72.526331 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -118.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.310728 (E_RNA) where: Base-Base interactions energy: -43.661 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.316 local terms energy: -74.334046 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -12.949 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -108.354881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354881 (E_RNA) where: Base-Base interactions energy: -44.045 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.097 local terms energy: -64.213101 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -107.512796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.512796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.512796 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -39.702 Base-Backbone interact. energy: 0.321 local terms energy: -67.825869 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -10.592 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -94.503822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.503822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503822 (E_RNA) where: Base-Base interactions energy: -30.020 where: short stacking energy: -29.647 Base-Backbone interact. energy: -0.457 local terms energy: -64.027523 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -86.976473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.976473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.976473 (E_RNA) where: Base-Base interactions energy: -30.521 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.176 local terms energy: -56.279422 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -82.897802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.897802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.897802 (E_RNA) where: Base-Base interactions energy: -30.378 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.257 local terms energy: -52.262502 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -95.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.674305 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.153 local terms energy: -64.471516 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -5.493 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -71.889942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.889942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.889942 (E_RNA) where: Base-Base interactions energy: -20.812 where: short stacking energy: -20.812 Base-Backbone interact. energy: -0.083 local terms energy: -50.995016 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 4.338 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -60.487274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.487274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.487274 (E_RNA) where: Base-Base interactions energy: -15.827 where: short stacking energy: -11.355 Base-Backbone interact. energy: 0.148 local terms energy: -44.808606 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: 7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -127.562417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.562417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.562417 (E_RNA) where: Base-Base interactions energy: -51.222 where: short stacking energy: -52.422 Base-Backbone interact. energy: -0.022 local terms energy: -76.318347 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -14.543 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -112.715755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.715755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.715755 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.736 local terms energy: -71.532436 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -103.123740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.123740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.123740 (E_RNA) where: Base-Base interactions energy: -37.814 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.342 local terms energy: -64.967281 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -6.030 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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -100.967121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.967121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.967121 (E_RNA) where: Base-Base interactions energy: -39.293 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.197 local terms energy: -61.477176 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -85.071244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.071244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.071244 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -27.821 Base-Backbone interact. energy: 0.134 local terms energy: -57.983748 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -0.776 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -98.980421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.980421 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -38.769 Base-Backbone interact. energy: -0.332 local terms energy: -59.879529 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -82.053883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.053883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.053883 (E_RNA) where: Base-Base interactions energy: -21.967 where: short stacking energy: -22.231 Base-Backbone interact. energy: -0.152 local terms energy: -59.934552 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -8.219 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: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -91.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.923183 (E_RNA) where: Base-Base interactions energy: -25.689 where: short stacking energy: -22.307 Base-Backbone interact. energy: -0.433 local terms energy: -65.801975 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -4.447 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -80.330410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.330410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.330410 (E_RNA) where: Base-Base interactions energy: -25.711 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.166 local terms energy: -54.453655 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -2.199 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -70.812430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.812430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.812430 (E_RNA) where: Base-Base interactions energy: -18.798 where: short stacking energy: -16.977 Base-Backbone interact. energy: -0.078 local terms energy: -51.936884 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -125.661008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661008 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.031 local terms energy: -76.811349 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -118.590057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.590057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.590057 (E_RNA) where: Base-Base interactions energy: -42.812 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.151 local terms energy: -75.626541 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -12.143 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -120.514044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.514044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.514044 (E_RNA) where: Base-Base interactions energy: -52.291 where: short stacking energy: -52.291 Base-Backbone interact. energy: -0.100 local terms energy: -68.123503 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -93.632057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.632057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632057 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -27.964 Base-Backbone interact. energy: -0.228 local terms energy: -65.439991 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -92.912055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.912055 (E_RNA) where: Base-Base interactions energy: -35.980 where: short stacking energy: -35.530 Base-Backbone interact. energy: 1.064 local terms energy: -57.995492 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -92.093557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.093557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.093557 (E_RNA) where: Base-Base interactions energy: -27.238 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.006 local terms energy: -64.849535 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -83.156735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.156735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.156735 (E_RNA) where: Base-Base interactions energy: -32.755 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.041 local terms energy: -50.360936 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -2.287 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -72.343488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.343488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.343488 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.049 local terms energy: -47.768411 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -72.785200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.785200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.785200 (E_RNA) where: Base-Base interactions energy: -22.172 where: short stacking energy: -19.211 Base-Backbone interact. energy: -0.963 local terms energy: -49.649872 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -2.130 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -67.217719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.217719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.217719 (E_RNA) where: Base-Base interactions energy: -19.416 where: short stacking energy: -19.416 Base-Backbone interact. energy: -0.078 local terms energy: -47.722834 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: 0.772 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -111.618682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.618682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.618682 (E_RNA) where: Base-Base interactions energy: -45.063 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.180 local terms energy: -66.375685 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -117.841224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841224 (E_RNA) where: Base-Base interactions energy: -48.605 where: short stacking energy: -49.405 Base-Backbone interact. energy: -0.139 local terms energy: -69.097950 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -12.634 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -98.112995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.112995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.112995 (E_RNA) where: Base-Base interactions energy: -34.902 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.086 local terms energy: -63.125148 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -92.427618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.427618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.427618 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -35.652 Base-Backbone interact. energy: -0.173 local terms energy: -53.390248 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -95.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.371968 (E_RNA) where: Base-Base interactions energy: -28.768 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.299 local terms energy: -66.304573 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -81.639646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.639646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.639646 (E_RNA) where: Base-Base interactions energy: -31.230 where: short stacking energy: -25.431 Base-Backbone interact. energy: -0.138 local terms energy: -50.270733 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -92.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.825412 (E_RNA) where: Base-Base interactions energy: -32.252 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.072 local terms energy: -60.501551 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -8.292 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -84.065543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.065543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.065543 (E_RNA) where: Base-Base interactions energy: -33.000 where: short stacking energy: -32.578 Base-Backbone interact. energy: 0.132 local terms energy: -51.197928 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -7.036 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -81.492498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.492498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.492498 (E_RNA) where: Base-Base interactions energy: -26.066 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.103 local terms energy: -55.322892 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -76.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.484375 (E_RNA) where: Base-Base interactions energy: -17.106 where: short stacking energy: -17.106 Base-Backbone interact. energy: -0.001 local terms energy: -59.377465 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -4.270 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -123.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.886818 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.266 local terms energy: -74.636223 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -10.408 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -105.787444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.787444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.787444 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.367 local terms energy: -68.006944 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -106.418682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418682 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -33.285 Base-Backbone interact. energy: -0.193 local terms energy: -67.999166 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -103.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.400545 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.067 local terms energy: -60.467778 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -9.370 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: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -89.954603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.954603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.954603 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -35.356 Base-Backbone interact. energy: -0.075 local terms energy: -54.396418 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -5.698 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -94.743505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743505 (E_RNA) where: Base-Base interactions energy: -34.953 where: short stacking energy: -34.953 Base-Backbone interact. energy: -0.121 local terms energy: -59.668713 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -98.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.417447 (E_RNA) where: Base-Base interactions energy: -33.106 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.245 local terms energy: -65.067034 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -79.831899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.831899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.831899 (E_RNA) where: Base-Base interactions energy: -20.648 where: short stacking energy: -20.648 Base-Backbone interact. energy: -0.253 local terms energy: -58.931297 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -77.371244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.371244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.371244 (E_RNA) where: Base-Base interactions energy: -27.398 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.059 local terms energy: -49.914979 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -2.984 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -66.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.453834 (E_RNA) where: Base-Base interactions energy: -12.956 where: short stacking energy: -12.307 Base-Backbone interact. energy: -0.084 local terms energy: -53.413829 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -123.479884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.479884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.479884 (E_RNA) where: Base-Base interactions energy: -50.719 where: short stacking energy: -50.719 Base-Backbone interact. energy: -0.265 local terms energy: -72.495493 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -13.005 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -106.828367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.828367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.828367 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.216 local terms energy: -64.464218 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -98.571739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.571739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.571739 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -37.175 Base-Backbone interact. energy: -1.229 local terms energy: -60.167011 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -1.948 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -95.278288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.278288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.278288 (E_RNA) where: Base-Base interactions energy: -27.438 where: short stacking energy: -27.438 Base-Backbone interact. energy: -1.257 local terms energy: -66.582958 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -89.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.347442 (E_RNA) where: Base-Base interactions energy: -28.686 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.273 local terms energy: -60.388039 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -10.177 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -90.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.627258 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -28.371 Base-Backbone interact. energy: -1.378 local terms energy: -58.864057 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -81.536896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.536896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.536896 (E_RNA) where: Base-Base interactions energy: -24.127 where: short stacking energy: -24.127 Base-Backbone interact. energy: -0.020 local terms energy: -57.389434 where: bonds (distance) C4'-P energy: -10.102 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -79.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.664084 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.368 local terms energy: -52.316104 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -2.932 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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -70.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.402379 (E_RNA) where: Base-Base interactions energy: -27.079 where: short stacking energy: -26.498 Base-Backbone interact. energy: 0.459 local terms energy: -43.782341 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -2.005 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -73.215596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.215596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.215596 (E_RNA) where: Base-Base interactions energy: -21.808 where: short stacking energy: -19.330 Base-Backbone interact. energy: -0.268 local terms energy: -51.139309 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -0.605 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -124.102823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.102823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.102823 (E_RNA) where: Base-Base interactions energy: -51.639 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.835 local terms energy: -71.628812 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -7.972 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -111.902825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.902825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.902825 (E_RNA) where: Base-Base interactions energy: -45.852 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.010 local terms energy: -66.041259 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -104.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.031490 (E_RNA) where: Base-Base interactions energy: -40.083 where: short stacking energy: -40.083 Base-Backbone interact. energy: -0.218 local terms energy: -63.729847 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -9.090 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -95.856175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856175 (E_RNA) where: Base-Base interactions energy: -33.436 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.063 local terms energy: -62.357313 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -89.819146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.819146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.819146 (E_RNA) where: Base-Base interactions energy: -31.982 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.264 local terms energy: -57.572757 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -5.637 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -91.453752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.453752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.453752 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -30.997 Base-Backbone interact. energy: -0.017 local terms energy: -60.439401 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -83.201667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.201667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.201667 (E_RNA) where: Base-Base interactions energy: -30.104 where: short stacking energy: -30.104 Base-Backbone interact. energy: 0.117 local terms energy: -53.214022 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -2.189 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: 165 Temperature: 1.250000 Total energy: -94.362178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.362178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.362178 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -32.519 Base-Backbone interact. energy: -0.886 local terms energy: -56.729341 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -76.950506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.950506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.950506 (E_RNA) where: Base-Base interactions energy: -21.569 where: short stacking energy: -21.569 Base-Backbone interact. energy: -0.002 local terms energy: -55.379481 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -4.262 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -77.667179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.667179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.667179 (E_RNA) where: Base-Base interactions energy: -21.227 where: short stacking energy: -21.227 Base-Backbone interact. energy: -0.050 local terms energy: -56.390503 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -138.046105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.046105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.046105 (E_RNA) where: Base-Base interactions energy: -57.359 where: short stacking energy: -54.609 Base-Backbone interact. energy: -0.012 local terms energy: -80.674577 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -16.090 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: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -116.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218563 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.194 local terms energy: -75.084247 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -10.104 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -108.230442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230442 (E_RNA) where: Base-Base interactions energy: -37.589 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.060 local terms energy: -70.581461 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -4.879 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -95.906572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.906572 (E_RNA) where: Base-Base interactions energy: -32.678 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.117 local terms energy: -63.110920 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -100.863126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.863126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.863126 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -41.794 Base-Backbone interact. energy: -0.030 local terms energy: -57.727827 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -9.505 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: 166 Temperature: 1.150000 Total energy: -89.131466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.131466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.131466 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.051 local terms energy: -61.442433 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -5.736 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -91.259764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.259764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.259764 (E_RNA) where: Base-Base interactions energy: -36.716 where: short stacking energy: -36.716 Base-Backbone interact. energy: -0.137 local terms energy: -54.407710 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -79.158148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.158148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.158148 (E_RNA) where: Base-Base interactions energy: -22.335 where: short stacking energy: -22.335 Base-Backbone interact. energy: -0.112 local terms energy: -56.711530 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -69.504351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.504351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.504351 (E_RNA) where: Base-Base interactions energy: -15.737 where: short stacking energy: -15.737 Base-Backbone interact. energy: -0.037 local terms energy: -53.730043 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: 1.096 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -76.079919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.079919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.079919 (E_RNA) where: Base-Base interactions energy: -20.862 where: short stacking energy: -15.964 Base-Backbone interact. energy: -0.850 local terms energy: -54.367923 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -126.301876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.301876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.301876 (E_RNA) where: Base-Base interactions energy: -52.809 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.637 local terms energy: -72.856362 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -10.292 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -120.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.176755 (E_RNA) where: Base-Base interactions energy: -46.546 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.358 local terms energy: -73.273293 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -9.460 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -98.485084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.485084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.485084 (E_RNA) where: Base-Base interactions energy: -35.905 where: short stacking energy: -35.905 Base-Backbone interact. energy: 1.074 local terms energy: -63.654111 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -4.434 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -105.536709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.536709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.536709 (E_RNA) where: Base-Base interactions energy: -37.589 where: short stacking energy: -38.389 Base-Backbone interact. energy: -0.045 local terms energy: -67.903598 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -86.696622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.696622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.696622 (E_RNA) where: Base-Base interactions energy: -27.871 where: short stacking energy: -27.871 Base-Backbone interact. energy: 0.130 local terms energy: -58.956191 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -86.191043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.191043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.191043 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.106 local terms energy: -55.033821 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -73.205322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.205322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.205322 (E_RNA) where: Base-Base interactions energy: -19.341 where: short stacking energy: -17.956 Base-Backbone interact. energy: -0.732 local terms energy: -53.132086 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -70.839650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.839650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.839650 (E_RNA) where: Base-Base interactions energy: -16.485 where: short stacking energy: -16.485 Base-Backbone interact. energy: -0.485 local terms energy: -53.869910 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -1.513 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -76.650774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.650774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.650774 (E_RNA) where: Base-Base interactions energy: -26.662 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.095 local terms energy: -49.894113 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -8.427 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -72.027235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.027235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.027235 (E_RNA) where: Base-Base interactions energy: -21.838 where: short stacking energy: -21.838 Base-Backbone interact. energy: 0.837 local terms energy: -51.026199 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -130.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.087628 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -58.512 Base-Backbone interact. energy: -0.042 local terms energy: -69.202827 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -127.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022383 (E_RNA) where: Base-Base interactions energy: -51.347 where: short stacking energy: -51.347 Base-Backbone interact. energy: -0.184 local terms energy: -75.492266 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -105.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.906832 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.155 local terms energy: -73.212830 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -10.856 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -93.887462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.887462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.887462 (E_RNA) where: Base-Base interactions energy: -39.729 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.312 local terms energy: -53.846752 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -0.983 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -90.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.732486 (E_RNA) where: Base-Base interactions energy: -32.243 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.193 local terms energy: -58.296872 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -106.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.260369 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.013 local terms energy: -69.255522 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -8.850 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -79.789539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.789539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.789539 (E_RNA) where: Base-Base interactions energy: -30.409 where: short stacking energy: -30.409 Base-Backbone interact. energy: -0.308 local terms energy: -49.071959 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 1.800 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -83.211914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.211914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.211914 (E_RNA) where: Base-Base interactions energy: -27.936 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.154 local terms energy: -55.122279 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -3.203 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -76.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.688607 (E_RNA) where: Base-Base interactions energy: -27.496 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.159 local terms energy: -49.034215 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: 0.357 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -72.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.604522 (E_RNA) where: Base-Base interactions energy: -19.910 where: short stacking energy: -14.778 Base-Backbone interact. energy: -0.253 local terms energy: -52.441734 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: 0.013 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -128.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.414276 (E_RNA) where: Base-Base interactions energy: -60.088 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.045 local terms energy: -68.281714 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -119.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.647919 (E_RNA) where: Base-Base interactions energy: -42.926 where: short stacking energy: -42.926 Base-Backbone interact. energy: -0.097 local terms energy: -76.624472 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -105.539982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.539982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.539982 (E_RNA) where: Base-Base interactions energy: -39.836 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.189 local terms energy: -65.514952 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -98.964433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.964433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.964433 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.088 local terms energy: -70.280534 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -8.815 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -94.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.335176 (E_RNA) where: Base-Base interactions energy: -31.569 where: short stacking energy: -30.960 Base-Backbone interact. energy: -0.031 local terms energy: -62.735092 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -89.417306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417306 (E_RNA) where: Base-Base interactions energy: -35.089 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.063 local terms energy: -54.265375 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -85.887684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.887684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.887684 (E_RNA) where: Base-Base interactions energy: -29.710 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.222 local terms energy: -55.956611 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -3.380 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: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -76.803748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.803748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.803748 (E_RNA) where: Base-Base interactions energy: -19.593 where: short stacking energy: -19.593 Base-Backbone interact. energy: -0.198 local terms energy: -57.012067 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -1.190 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -71.665945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.665945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.665945 (E_RNA) where: Base-Base interactions energy: -20.421 where: short stacking energy: -20.421 Base-Backbone interact. energy: -0.092 local terms energy: -51.152237 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -3.253 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -69.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.065662 (E_RNA) where: Base-Base interactions energy: -19.598 where: short stacking energy: -19.598 Base-Backbone interact. energy: 0.594 local terms energy: -50.062317 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -122.183158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.183158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.183158 (E_RNA) where: Base-Base interactions energy: -46.424 where: short stacking energy: -46.424 Base-Backbone interact. energy: -0.005 local terms energy: -75.754147 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -118.782756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.782756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.782756 (E_RNA) where: Base-Base interactions energy: -42.744 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.026 local terms energy: -76.012376 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -102.877856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.877856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.877856 (E_RNA) where: Base-Base interactions energy: -39.756 where: short stacking energy: -39.756 Base-Backbone interact. energy: 0.166 local terms energy: -63.287427 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -105.608997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.608997 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -40.328 Base-Backbone interact. energy: -0.950 local terms energy: -64.331241 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -90.851249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.851249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.851249 (E_RNA) where: Base-Base interactions energy: -31.852 where: short stacking energy: -29.805 Base-Backbone interact. energy: -0.345 local terms energy: -58.655082 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -2.240 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -83.505793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.505793 (E_RNA) where: Base-Base interactions energy: -31.246 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.043 local terms energy: -52.216524 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -85.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.691337 (E_RNA) where: Base-Base interactions energy: -32.042 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.182 local terms energy: -53.466589 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -76.497372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.497372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.497372 (E_RNA) where: Base-Base interactions energy: -18.333 where: short stacking energy: -15.941 Base-Backbone interact. energy: 1.628 local terms energy: -59.792792 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -73.060668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.060668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.060668 (E_RNA) where: Base-Base interactions energy: -19.636 where: short stacking energy: -19.636 Base-Backbone interact. energy: -0.161 local terms energy: -53.264176 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -9.285 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -74.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.193704 (E_RNA) where: Base-Base interactions energy: -15.954 where: short stacking energy: -16.332 Base-Backbone interact. energy: -0.713 local terms energy: -57.526674 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -117.855585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.855585 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.134 local terms energy: -70.760651 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -10.668 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -132.150409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.150409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.150409 (E_RNA) where: Base-Base interactions energy: -58.213 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.034 local terms energy: -73.903129 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -95.548534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.548534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.548534 (E_RNA) where: Base-Base interactions energy: -33.950 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.332 local terms energy: -61.266353 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -97.501794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.501794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501794 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.006 local terms energy: -58.275520 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -89.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.152701 (E_RNA) where: Base-Base interactions energy: -33.509 where: short stacking energy: -30.154 Base-Backbone interact. energy: -0.156 local terms energy: -55.487491 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -93.105707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.105707 (E_RNA) where: Base-Base interactions energy: -31.094 where: short stacking energy: -30.501 Base-Backbone interact. energy: -0.437 local terms energy: -61.575342 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -3.631 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -79.586637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.586637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.586637 (E_RNA) where: Base-Base interactions energy: -16.595 where: short stacking energy: -16.289 Base-Backbone interact. energy: -0.455 local terms energy: -62.536649 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -88.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.351826 (E_RNA) where: Base-Base interactions energy: -24.810 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.013 local terms energy: -63.529598 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -76.075640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.075640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.075640 (E_RNA) where: Base-Base interactions energy: -22.410 where: short stacking energy: -22.887 Base-Backbone interact. energy: -0.423 local terms energy: -53.242491 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -0.596 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -71.022625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.022625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.022625 (E_RNA) where: Base-Base interactions energy: -23.607 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.423 local terms energy: -46.991966 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -121.237209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.237209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.237209 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -46.701 Base-Backbone interact. energy: -0.263 local terms energy: -74.136715 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -11.601 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -113.102839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.102839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.102839 (E_RNA) where: Base-Base interactions energy: -47.690 where: short stacking energy: -43.242 Base-Backbone interact. energy: 0.813 local terms energy: -66.225504 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -104.896108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.896108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.896108 (E_RNA) where: Base-Base interactions energy: -38.522 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.059 local terms energy: -66.314709 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -111.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.548434 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -42.303 Base-Backbone interact. energy: -0.058 local terms energy: -69.187725 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -94.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326797 (E_RNA) where: Base-Base interactions energy: -29.010 where: short stacking energy: -28.566 Base-Backbone interact. energy: -0.200 local terms energy: -65.116693 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -10.160 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -98.711238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.711238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.711238 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.465 local terms energy: -59.994721 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -81.765486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.765486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.765486 (E_RNA) where: Base-Base interactions energy: -22.015 where: short stacking energy: -22.015 Base-Backbone interact. energy: 0.245 local terms energy: -59.994919 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -87.075048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.075048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.075048 (E_RNA) where: Base-Base interactions energy: -21.104 where: short stacking energy: -21.104 Base-Backbone interact. energy: -0.363 local terms energy: -65.607713 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -85.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.713243 (E_RNA) where: Base-Base interactions energy: -24.577 where: short stacking energy: -24.577 Base-Backbone interact. energy: -0.010 local terms energy: -61.126875 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -66.271472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.271472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.271472 (E_RNA) where: Base-Base interactions energy: -15.185 where: short stacking energy: -15.185 Base-Backbone interact. energy: -0.222 local terms energy: -50.864728 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -8.590 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -120.825545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.825545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.825545 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.028 local terms energy: -74.564576 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -13.700 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: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -119.142745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.142745 (E_RNA) where: Base-Base interactions energy: -46.316 where: short stacking energy: -46.316 Base-Backbone interact. energy: 0.473 local terms energy: -73.300543 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -12.324 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: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -111.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.604755 (E_RNA) where: Base-Base interactions energy: -45.243 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.019 local terms energy: -66.343063 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -110.180926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180926 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -38.751 Base-Backbone interact. energy: -0.583 local terms energy: -70.148386 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -10.567 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -88.510728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.510728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.510728 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -32.006 Base-Backbone interact. energy: -0.207 local terms energy: -55.645062 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -92.241855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.241855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.241855 (E_RNA) where: Base-Base interactions energy: -34.769 where: short stacking energy: -30.759 Base-Backbone interact. energy: -0.322 local terms energy: -57.151303 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.549 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -89.650236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.650236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.650236 (E_RNA) where: Base-Base interactions energy: -29.274 where: short stacking energy: -26.680 Base-Backbone interact. energy: -0.865 local terms energy: -59.510826 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -78.922455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.922455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.922455 (E_RNA) where: Base-Base interactions energy: -18.496 where: short stacking energy: -18.496 Base-Backbone interact. energy: 0.441 local terms energy: -60.867355 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -77.905459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.905459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.905459 (E_RNA) where: Base-Base interactions energy: -21.943 where: short stacking energy: -21.849 Base-Backbone interact. energy: -0.211 local terms energy: -55.751204 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -71.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.819185 (E_RNA) where: Base-Base interactions energy: -18.635 where: short stacking energy: -18.635 Base-Backbone interact. energy: -0.260 local terms energy: -52.924168 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -2.409 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: 174 Temperature: 0.900000 Total energy: -117.853308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853308 (E_RNA) where: Base-Base interactions energy: -46.164 where: short stacking energy: -46.164 Base-Backbone interact. energy: -0.175 local terms energy: -71.513699 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -119.101129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.101129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.101129 (E_RNA) where: Base-Base interactions energy: -47.813 where: short stacking energy: -47.813 Base-Backbone interact. energy: -0.041 local terms energy: -71.246759 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -105.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.604154 (E_RNA) where: Base-Base interactions energy: -36.497 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.115 local terms energy: -68.992373 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -8.526 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -99.542184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.542184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.542184 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.137 local terms energy: -67.621509 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -91.844546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.844546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.844546 (E_RNA) where: Base-Base interactions energy: -26.151 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.232 local terms energy: -65.461146 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -86.083182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.083182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.083182 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.146 local terms energy: -54.970237 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -2.426 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: 174 Temperature: 1.200000 Total energy: -84.430424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.430424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.430424 (E_RNA) where: Base-Base interactions energy: -27.409 where: short stacking energy: -27.409 Base-Backbone interact. energy: -0.224 local terms energy: -56.798292 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -86.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.930458 (E_RNA) where: Base-Base interactions energy: -33.420 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.153 local terms energy: -53.357455 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -73.151392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.151392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.151392 (E_RNA) where: Base-Base interactions energy: -27.403 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.209 local terms energy: -45.538642 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -77.759639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.759639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.759639 (E_RNA) where: Base-Base interactions energy: -22.349 where: short stacking energy: -22.349 Base-Backbone interact. energy: -0.048 local terms energy: -55.361815 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -3.888 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -125.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606348 (E_RNA) where: Base-Base interactions energy: -45.634 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.099 local terms energy: -79.872770 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.838 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -114.991078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.991078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.991078 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.129 local terms energy: -71.198021 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -12.048 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -104.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267420 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -40.465 Base-Backbone interact. energy: 0.007 local terms energy: -63.809836 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -106.286645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286645 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.027 local terms energy: -68.767366 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -10.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -107.051143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.051143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.051143 (E_RNA) where: Base-Base interactions energy: -42.511 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.092 local terms energy: -64.448825 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -91.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.187086 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -35.082 Base-Backbone interact. energy: -0.149 local terms energy: -55.955627 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -86.136673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.136673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.136673 (E_RNA) where: Base-Base interactions energy: -29.941 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.366 local terms energy: -55.830228 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -4.156 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -84.484850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484850 (E_RNA) where: Base-Base interactions energy: -23.225 where: short stacking energy: -21.234 Base-Backbone interact. energy: -0.095 local terms energy: -61.165116 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -70.878098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.878098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.878098 (E_RNA) where: Base-Base interactions energy: -14.825 where: short stacking energy: -14.204 Base-Backbone interact. energy: -0.302 local terms energy: -55.750951 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: 4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -76.432482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.432482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.432482 (E_RNA) where: Base-Base interactions energy: -22.176 where: short stacking energy: -22.176 Base-Backbone interact. energy: 0.289 local terms energy: -54.545536 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -7.684 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -118.491958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.491958 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -41.442 Base-Backbone interact. energy: -0.087 local terms energy: -76.963053 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -115.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.620369 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -38.858 Base-Backbone interact. energy: -0.231 local terms energy: -74.610961 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -9.449 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -96.582488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.582488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.582488 (E_RNA) where: Base-Base interactions energy: -28.094 where: short stacking energy: -28.094 Base-Backbone interact. energy: -1.301 local terms energy: -67.187905 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -99.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.542640 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.072 local terms energy: -59.832134 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -10.333 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -100.647680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.647680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.647680 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.339 local terms energy: -63.610816 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -15.350 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -86.228594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.228594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.228594 (E_RNA) where: Base-Base interactions energy: -26.470 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.160 local terms energy: -59.598911 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -85.773608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.773608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.773608 (E_RNA) where: Base-Base interactions energy: -28.863 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.123 local terms energy: -56.787413 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -76.156214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.156214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.156214 (E_RNA) where: Base-Base interactions energy: -24.421 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.085 local terms energy: -51.650028 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -80.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.316968 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.715 local terms energy: -48.520051 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -7.869 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -81.659092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.659092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.659092 (E_RNA) where: Base-Base interactions energy: -22.347 where: short stacking energy: -22.347 Base-Backbone interact. energy: -0.131 local terms energy: -59.181258 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -136.312955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.312955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.312955 (E_RNA) where: Base-Base interactions energy: -53.936 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.004 local terms energy: -82.373039 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.669 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: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -109.615050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.615050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.615050 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.199 local terms energy: -67.005273 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.475 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -105.402367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.402367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.402367 (E_RNA) where: Base-Base interactions energy: -38.182 where: short stacking energy: -33.587 Base-Backbone interact. energy: -0.397 local terms energy: -66.823853 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -88.516318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.516318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.516318 (E_RNA) where: Base-Base interactions energy: -27.291 where: short stacking energy: -27.186 Base-Backbone interact. energy: -0.139 local terms energy: -61.086667 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -96.032539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.032539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.032539 (E_RNA) where: Base-Base interactions energy: -32.887 where: short stacking energy: -30.752 Base-Backbone interact. energy: -0.066 local terms energy: -63.080128 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -94.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485288 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -33.780 Base-Backbone interact. energy: -0.161 local terms energy: -60.544228 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -80.168533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.168533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.168533 (E_RNA) where: Base-Base interactions energy: -24.441 where: short stacking energy: -24.372 Base-Backbone interact. energy: -0.426 local terms energy: -55.301110 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -82.909906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.909906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.909906 (E_RNA) where: Base-Base interactions energy: -21.110 where: short stacking energy: -21.110 Base-Backbone interact. energy: -0.011 local terms energy: -61.788795 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -6.355 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -83.170899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170899 (E_RNA) where: Base-Base interactions energy: -28.577 where: short stacking energy: -29.101 Base-Backbone interact. energy: -0.001 local terms energy: -54.593193 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -2.344 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -66.497375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.497375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.497375 (E_RNA) where: Base-Base interactions energy: -18.862 where: short stacking energy: -18.161 Base-Backbone interact. energy: -0.382 local terms energy: -47.253253 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: 2.816 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: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -127.453675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.453675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.453675 (E_RNA) where: Base-Base interactions energy: -46.051 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.134 local terms energy: -81.268853 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -18.186 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -111.300757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.300757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.300757 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.239 local terms energy: -63.829007 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -8.961 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -102.913940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.913940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.913940 (E_RNA) where: Base-Base interactions energy: -33.192 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.013 local terms energy: -69.708759 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -97.347022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.347022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.347022 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.213 local terms energy: -58.673478 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -7.581 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -92.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941652 (E_RNA) where: Base-Base interactions energy: -34.444 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.018 local terms energy: -58.479368 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -93.241447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.241447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.241447 (E_RNA) where: Base-Base interactions energy: -37.085 where: short stacking energy: -27.753 Base-Backbone interact. energy: 0.805 local terms energy: -56.962118 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -4.982 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -94.736133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.736133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.736133 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.064 local terms energy: -58.774926 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -3.964 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -80.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999091 (E_RNA) where: Base-Base interactions energy: -24.906 where: short stacking energy: -24.887 Base-Backbone interact. energy: 2.359 local terms energy: -58.452017 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -13.011 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -79.546372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.546372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.546372 (E_RNA) where: Base-Base interactions energy: -23.343 where: short stacking energy: -23.343 Base-Backbone interact. energy: -0.036 local terms energy: -56.167965 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -9.484 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -71.507158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.507158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.507158 (E_RNA) where: Base-Base interactions energy: -18.667 where: short stacking energy: -18.491 Base-Backbone interact. energy: -0.500 local terms energy: -52.340466 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -130.156031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156031 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.054 local terms energy: -75.675767 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -15.398 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -113.046359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.046359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.046359 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -38.934 Base-Backbone interact. energy: -0.067 local terms energy: -70.755287 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -105.122140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.122140 (E_RNA) where: Base-Base interactions energy: -36.969 where: short stacking energy: -36.969 Base-Backbone interact. energy: -0.221 local terms energy: -67.932664 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -10.087 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -99.744585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.744585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.744585 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -38.020 Base-Backbone interact. energy: 0.005 local terms energy: -61.422319 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -92.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.328672 (E_RNA) where: Base-Base interactions energy: -30.529 where: short stacking energy: -28.415 Base-Backbone interact. energy: 0.508 local terms energy: -62.307509 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -5.416 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: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -90.282559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.282559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.282559 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.766 local terms energy: -55.036342 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -86.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.750057 (E_RNA) where: Base-Base interactions energy: -23.312 where: short stacking energy: -23.312 Base-Backbone interact. energy: -0.104 local terms energy: -63.333672 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -7.627 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -87.645811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.645811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.645811 (E_RNA) where: Base-Base interactions energy: -33.901 where: short stacking energy: -33.062 Base-Backbone interact. energy: 0.345 local terms energy: -54.089241 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -73.197111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.197111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.197111 (E_RNA) where: Base-Base interactions energy: -21.814 where: short stacking energy: -21.288 Base-Backbone interact. energy: -0.458 local terms energy: -50.925013 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -0.297 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: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -73.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.920937 (E_RNA) where: Base-Base interactions energy: -21.449 where: short stacking energy: -21.177 Base-Backbone interact. energy: -0.160 local terms energy: -52.311101 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -3.957 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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -115.494133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.494133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.494133 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -47.428 Base-Backbone interact. energy: 0.057 local terms energy: -66.868377 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -105.239140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.239140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.239140 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.756 local terms energy: -67.099186 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -102.670005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670005 (E_RNA) where: Base-Base interactions energy: -35.412 where: short stacking energy: -35.512 Base-Backbone interact. energy: -0.071 local terms energy: -67.186191 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -100.816903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.816903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.816903 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.134 local terms energy: -62.947260 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -93.750084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.750084 (E_RNA) where: Base-Base interactions energy: -30.889 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.037 local terms energy: -62.823844 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -7.240 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -90.682183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.682183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.682183 (E_RNA) where: Base-Base interactions energy: -41.389 where: short stacking energy: -41.389 Base-Backbone interact. energy: 0.459 local terms energy: -49.751628 where: bonds (distance) C4'-P energy: -7.841 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -79.196523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.196523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.196523 (E_RNA) where: Base-Base interactions energy: -19.631 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.123 local terms energy: -59.442817 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -79.922830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.922830 (E_RNA) where: Base-Base interactions energy: -28.389 where: short stacking energy: -28.389 Base-Backbone interact. energy: 1.338 local terms energy: -52.871756 where: bonds (distance) C4'-P energy: -2.984 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -82.620264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620264 (E_RNA) where: Base-Base interactions energy: -25.587 where: short stacking energy: -25.587 Base-Backbone interact. energy: 2.491 local terms energy: -59.523863 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -69.584756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.584756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.584756 (E_RNA) where: Base-Base interactions energy: -23.207 where: short stacking energy: -23.207 Base-Backbone interact. energy: -0.022 local terms energy: -46.355901 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -8.529 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -140.141803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.141803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.141803 (E_RNA) where: Base-Base interactions energy: -58.112 where: short stacking energy: -51.096 Base-Backbone interact. energy: -0.141 local terms energy: -81.888479 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -109.308918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.308918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.308918 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -39.752 Base-Backbone interact. energy: -0.338 local terms energy: -69.248942 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -103.503149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.503149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.503149 (E_RNA) where: Base-Base interactions energy: -29.254 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.118 local terms energy: -74.131458 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -106.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.521179 (E_RNA) where: Base-Base interactions energy: -43.823 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.001 local terms energy: -62.696407 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -87.674193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.674193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.674193 (E_RNA) where: Base-Base interactions energy: -25.095 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.135 local terms energy: -62.444280 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -86.450635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.450635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.450635 (E_RNA) where: Base-Base interactions energy: -29.817 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.305 local terms energy: -56.328698 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -6.311 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -91.761849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.761849 (E_RNA) where: Base-Base interactions energy: -34.456 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.725 local terms energy: -56.580340 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -2.219 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -83.638046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.638046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.638046 (E_RNA) where: Base-Base interactions energy: -30.005 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.156 local terms energy: -53.477429 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -3.402 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: 181 Temperature: 1.300000 Total energy: -87.383546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.383546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.383546 (E_RNA) where: Base-Base interactions energy: -29.123 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.048 local terms energy: -58.212736 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -76.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.372978 (E_RNA) where: Base-Base interactions energy: -22.258 where: short stacking energy: -22.258 Base-Backbone interact. energy: -0.423 local terms energy: -53.692669 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -127.927020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927020 (E_RNA) where: Base-Base interactions energy: -49.434 where: short stacking energy: -47.965 Base-Backbone interact. energy: -0.117 local terms energy: -78.376114 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -10.442 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -118.567848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567848 (E_RNA) where: Base-Base interactions energy: -43.757 where: short stacking energy: -43.141 Base-Backbone interact. energy: -0.581 local terms energy: -74.229627 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -11.407 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: 182 Temperature: 1.000000 Total energy: -114.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.983713 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -47.074 Base-Backbone interact. energy: -0.041 local terms energy: -67.655505 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -98.276171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.276171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276171 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.186 local terms energy: -61.751345 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -3.147 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -89.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.034707 (E_RNA) where: Base-Base interactions energy: -30.923 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.025 local terms energy: -58.086259 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -85.741719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.741719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.741719 (E_RNA) where: Base-Base interactions energy: -21.254 where: short stacking energy: -20.891 Base-Backbone interact. energy: -0.196 local terms energy: -64.291861 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -72.213066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.213066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.213066 (E_RNA) where: Base-Base interactions energy: -15.687 where: short stacking energy: -14.694 Base-Backbone interact. energy: -0.165 local terms energy: -56.360459 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: 0.007 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -78.730829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.730829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.730829 (E_RNA) where: Base-Base interactions energy: -25.125 where: short stacking energy: -25.125 Base-Backbone interact. energy: 0.138 local terms energy: -53.744595 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: 0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -71.790876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.790876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.790876 (E_RNA) where: Base-Base interactions energy: -18.226 where: short stacking energy: -17.466 Base-Backbone interact. energy: -0.224 local terms energy: -53.340719 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -2.676 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -67.670389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.670389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.670389 (E_RNA) where: Base-Base interactions energy: -22.142 where: short stacking energy: -17.739 Base-Backbone interact. energy: -0.266 local terms energy: -45.262175 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -8.772 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -0.015 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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -119.663887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.663887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.663887 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.001 local terms energy: -80.212896 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -118.560144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.560144 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.017 local terms energy: -74.494783 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -9.146 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -112.539601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539601 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -37.619 Base-Backbone interact. energy: -0.535 local terms energy: -72.262401 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -104.230563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230563 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.019 local terms energy: -69.278473 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -88.856190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.856190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.856190 (E_RNA) where: Base-Base interactions energy: -26.499 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.234 local terms energy: -62.122801 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.234 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -95.680805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.680805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.680805 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.014 local terms energy: -63.307954 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -83.950270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950270 (E_RNA) where: Base-Base interactions energy: -32.395 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.235 local terms energy: -51.320360 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -82.203984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.203984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.203984 (E_RNA) where: Base-Base interactions energy: -31.363 where: short stacking energy: -31.363 Base-Backbone interact. energy: -0.101 local terms energy: -50.740167 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -9.185 flat angles P-C4'-P energy: -8.386 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -82.529011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529011 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.093 local terms energy: -54.033244 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -75.508968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.508968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.508968 (E_RNA) where: Base-Base interactions energy: -18.130 where: short stacking energy: -17.554 Base-Backbone interact. energy: -0.057 local terms energy: -57.321302 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -125.906073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.906073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.906073 (E_RNA) where: Base-Base interactions energy: -56.999 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.014 local terms energy: -68.893625 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -112.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.351058 (E_RNA) where: Base-Base interactions energy: -44.966 where: short stacking energy: -44.966 Base-Backbone interact. energy: -0.097 local terms energy: -67.287395 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -95.302498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.302498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.302498 (E_RNA) where: Base-Base interactions energy: -30.664 where: short stacking energy: -30.325 Base-Backbone interact. energy: 0.788 local terms energy: -65.426198 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -101.481053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.481053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.481053 (E_RNA) where: Base-Base interactions energy: -32.326 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.346 local terms energy: -68.809305 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -10.607 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -86.940099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.940099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.940099 (E_RNA) where: Base-Base interactions energy: -27.863 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.157 local terms energy: -58.919958 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -2.631 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -104.222195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.222195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.222195 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.181 local terms energy: -65.504571 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -7.769 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -82.171606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.171606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.171606 (E_RNA) where: Base-Base interactions energy: -27.042 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.081 local terms energy: -55.049063 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -83.917245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.917245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.917245 (E_RNA) where: Base-Base interactions energy: -28.239 where: short stacking energy: -28.274 Base-Backbone interact. energy: -0.291 local terms energy: -55.386912 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -76.692484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.692484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.692484 (E_RNA) where: Base-Base interactions energy: -22.700 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.288 local terms energy: -53.704782 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -0.559 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -78.532122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.532122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.532122 (E_RNA) where: Base-Base interactions energy: -28.937 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.710 local terms energy: -48.884529 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -121.699659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.699659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.699659 (E_RNA) where: Base-Base interactions energy: -46.396 where: short stacking energy: -46.396 Base-Backbone interact. energy: -0.060 local terms energy: -75.243419 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -106.281861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.281861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.281861 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.172 local terms energy: -66.794687 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -133.502426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.502426 (E_RNA) where: Base-Base interactions energy: -52.955 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.001 local terms energy: -80.546230 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -19.469 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: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -87.631011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.631011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.631011 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -27.640 Base-Backbone interact. energy: -0.218 local terms energy: -59.773342 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -93.869845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.869845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.869845 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.016 local terms energy: -60.757671 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.407 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -98.911943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.911943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.911943 (E_RNA) where: Base-Base interactions energy: -35.071 where: short stacking energy: -35.071 Base-Backbone interact. energy: 0.449 local terms energy: -64.289738 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -6.668 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -81.994646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.994646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.994646 (E_RNA) where: Base-Base interactions energy: -25.059 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.631 local terms energy: -56.305436 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -78.298273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.298273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.298273 (E_RNA) where: Base-Base interactions energy: -27.200 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.133 local terms energy: -50.965149 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -68.466773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.466773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.466773 (E_RNA) where: Base-Base interactions energy: -19.213 where: short stacking energy: -15.299 Base-Backbone interact. energy: -0.651 local terms energy: -48.603443 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -7.201 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -67.277398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.277398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.277398 (E_RNA) where: Base-Base interactions energy: -19.748 where: short stacking energy: -19.475 Base-Backbone interact. energy: -0.118 local terms energy: -47.411527 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: 6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -123.501072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.501072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.501072 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -48.563 Base-Backbone interact. energy: -0.022 local terms energy: -73.107631 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -124.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.952405 (E_RNA) where: Base-Base interactions energy: -53.678 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.028 local terms energy: -71.245836 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -15.705 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -104.064241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.064241 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.159 local terms energy: -68.339050 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -95.360670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.360670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.360670 (E_RNA) where: Base-Base interactions energy: -38.341 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.321 local terms energy: -56.699069 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -7.154 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -105.355242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.355242 (E_RNA) where: Base-Base interactions energy: -31.094 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.009 local terms energy: -74.251641 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -81.816423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.816423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.816423 (E_RNA) where: Base-Base interactions energy: -28.384 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.269 local terms energy: -53.163696 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -7.396 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -3.094 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -86.966204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.966204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.966204 (E_RNA) where: Base-Base interactions energy: -23.617 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.082 local terms energy: -63.267884 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -78.216737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.216737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.216737 (E_RNA) where: Base-Base interactions energy: -25.659 where: short stacking energy: -23.605 Base-Backbone interact. energy: -0.335 local terms energy: -52.222377 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -81.530372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.530372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.530372 (E_RNA) where: Base-Base interactions energy: -23.433 where: short stacking energy: -23.433 Base-Backbone interact. energy: -0.183 local terms energy: -57.914567 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -67.415382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.415382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.415382 (E_RNA) where: Base-Base interactions energy: -15.638 where: short stacking energy: -13.845 Base-Backbone interact. energy: -0.159 local terms energy: -51.618030 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: 0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -131.358547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.358547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.358547 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -56.094 Base-Backbone interact. energy: -0.039 local terms energy: -74.540546 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -13.352 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -115.875831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.875831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.875831 (E_RNA) where: Base-Base interactions energy: -43.411 where: short stacking energy: -42.677 Base-Backbone interact. energy: -0.032 local terms energy: -72.433122 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -11.868 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: 187 Temperature: 1.000000 Total energy: -103.726312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726312 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -36.879 Base-Backbone interact. energy: -1.779 local terms energy: -64.436162 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -95.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.670617 (E_RNA) where: Base-Base interactions energy: -31.462 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.141 local terms energy: -64.067396 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -98.357937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357937 (E_RNA) where: Base-Base interactions energy: -36.726 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.157 local terms energy: -61.474730 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -5.118 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -83.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.027651 (E_RNA) where: Base-Base interactions energy: -27.808 where: short stacking energy: -23.492 Base-Backbone interact. energy: 1.178 local terms energy: -56.396903 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -0.762 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -85.726407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.726407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726407 (E_RNA) where: Base-Base interactions energy: -26.095 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.179 local terms energy: -59.452285 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -3.971 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -78.938187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.938187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.938187 (E_RNA) where: Base-Base interactions energy: -24.924 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.361 local terms energy: -53.653194 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -82.948438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.948438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.948438 (E_RNA) where: Base-Base interactions energy: -31.290 where: short stacking energy: -31.129 Base-Backbone interact. energy: 1.854 local terms energy: -53.511671 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -3.164 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -83.764916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.764916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.764916 (E_RNA) where: Base-Base interactions energy: -28.449 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.065 local terms energy: -55.251395 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -6.141 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -128.001805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.001805 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.100 local terms energy: -77.139710 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -16.365 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -116.225332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.225332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.225332 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -42.217 Base-Backbone interact. energy: -0.478 local terms energy: -73.530326 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -11.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -107.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.100428 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -37.372 Base-Backbone interact. energy: -0.307 local terms energy: -69.421524 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -6.686 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -106.682307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.682307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.682307 (E_RNA) where: Base-Base interactions energy: -43.833 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.177 local terms energy: -62.671752 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -6.730 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -90.266601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.266601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.266601 (E_RNA) where: Base-Base interactions energy: -28.444 where: short stacking energy: -28.444 Base-Backbone interact. energy: -0.045 local terms energy: -61.777603 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -79.113029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.113029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.113029 (E_RNA) where: Base-Base interactions energy: -23.566 where: short stacking energy: -23.566 Base-Backbone interact. energy: 0.951 local terms energy: -56.497502 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -2.756 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -88.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.196800 (E_RNA) where: Base-Base interactions energy: -31.221 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.001 local terms energy: -56.975276 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -4.929 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -85.688752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.688752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.688752 (E_RNA) where: Base-Base interactions energy: -27.218 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.124 local terms energy: -58.347224 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -7.403 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -78.461717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.461717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.461717 (E_RNA) where: Base-Base interactions energy: -26.470 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.070 local terms energy: -51.921282 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -68.989688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.989688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.989688 (E_RNA) where: Base-Base interactions energy: -28.320 where: short stacking energy: -29.520 Base-Backbone interact. energy: -0.264 local terms energy: -40.405630 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -8.946 flat angles C4'-P-C4' energy: -5.834 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: 1.287 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -130.706517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.706517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.706517 (E_RNA) where: Base-Base interactions energy: -50.157 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.129 local terms energy: -80.420917 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -115.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.005813 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.041 local terms energy: -75.773774 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -105.138641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138641 (E_RNA) where: Base-Base interactions energy: -40.956 where: short stacking energy: -40.956 Base-Backbone interact. energy: -0.110 local terms energy: -64.072406 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -9.112 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -102.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.687531 (E_RNA) where: Base-Base interactions energy: -32.611 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.014 local terms energy: -70.063160 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -83.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.243566 (E_RNA) where: Base-Base interactions energy: -25.113 where: short stacking energy: -22.583 Base-Backbone interact. energy: -0.282 local terms energy: -57.848828 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.724 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -92.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.830533 (E_RNA) where: Base-Base interactions energy: -38.838 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.309 local terms energy: -53.684242 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -76.560944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.560944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.560944 (E_RNA) where: Base-Base interactions energy: -21.898 where: short stacking energy: -21.837 Base-Backbone interact. energy: -0.060 local terms energy: -54.602469 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -81.082046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.082046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.082046 (E_RNA) where: Base-Base interactions energy: -25.852 where: short stacking energy: -23.112 Base-Backbone interact. energy: 0.526 local terms energy: -55.756009 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: 1.379 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -67.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.873000 (E_RNA) where: Base-Base interactions energy: -18.189 where: short stacking energy: -18.189 Base-Backbone interact. energy: -0.095 local terms energy: -49.589062 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -2.409 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -70.499499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.499499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.499499 (E_RNA) where: Base-Base interactions energy: -19.239 where: short stacking energy: -19.239 Base-Backbone interact. energy: -0.142 local terms energy: -51.118127 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -136.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.405066 (E_RNA) where: Base-Base interactions energy: -48.308 where: short stacking energy: -48.308 Base-Backbone interact. energy: -0.006 local terms energy: -88.090695 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -19.321 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: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -119.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.707103 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.007 local terms energy: -72.383709 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -113.158062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.158062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.158062 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -42.651 Base-Backbone interact. energy: -0.136 local terms energy: -67.949866 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -98.326816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.326816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.326816 (E_RNA) where: Base-Base interactions energy: -32.790 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.308 local terms energy: -65.229177 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -7.169 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -93.794312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.794312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.794312 (E_RNA) where: Base-Base interactions energy: -35.526 where: short stacking energy: -35.526 Base-Backbone interact. energy: -0.091 local terms energy: -58.177294 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -5.008 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -94.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.980894 (E_RNA) where: Base-Base interactions energy: -29.176 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.267 local terms energy: -65.537404 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -7.370 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -93.773412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.773412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.773412 (E_RNA) where: Base-Base interactions energy: -24.228 where: short stacking energy: -26.407 Base-Backbone interact. energy: -0.116 local terms energy: -69.429270 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -86.475754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.475754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.475754 (E_RNA) where: Base-Base interactions energy: -28.215 where: short stacking energy: -28.037 Base-Backbone interact. energy: 0.295 local terms energy: -58.555028 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -4.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -76.940775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.940775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.940775 (E_RNA) where: Base-Base interactions energy: -19.016 where: short stacking energy: -18.001 Base-Backbone interact. energy: -0.388 local terms energy: -57.537062 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -78.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.751537 (E_RNA) where: Base-Base interactions energy: -21.207 where: short stacking energy: -21.207 Base-Backbone interact. energy: -0.085 local terms energy: -57.459758 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -5.439 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: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -126.208025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208025 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -51.642 Base-Backbone interact. energy: -0.069 local terms energy: -74.093997 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -108.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.499031 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.049 local terms energy: -60.850954 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -113.143900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.143900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.143900 (E_RNA) where: Base-Base interactions energy: -41.311 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.062 local terms energy: -71.771547 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -9.995 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -104.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383709 (E_RNA) where: Base-Base interactions energy: -40.407 where: short stacking energy: -37.293 Base-Backbone interact. energy: -0.231 local terms energy: -63.745481 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -89.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.530172 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -26.186 Base-Backbone interact. energy: -0.167 local terms energy: -63.177719 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -80.574304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.574304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.574304 (E_RNA) where: Base-Base interactions energy: -19.812 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.172 local terms energy: -60.589948 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.954 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -79.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716515 (E_RNA) where: Base-Base interactions energy: -25.513 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.135 local terms energy: -54.069130 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -81.455797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455797 (E_RNA) where: Base-Base interactions energy: -26.079 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.886 local terms energy: -54.490257 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -8.678 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -76.969538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.969538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.969538 (E_RNA) where: Base-Base interactions energy: -25.958 where: short stacking energy: -25.731 Base-Backbone interact. energy: 0.796 local terms energy: -51.807277 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -73.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.964761 (E_RNA) where: Base-Base interactions energy: -19.633 where: short stacking energy: -17.294 Base-Backbone interact. energy: -0.283 local terms energy: -54.049098 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -131.010479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.010479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.010479 (E_RNA) where: Base-Base interactions energy: -51.418 where: short stacking energy: -51.418 Base-Backbone interact. energy: 1.431 local terms energy: -81.023650 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -13.955 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: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -119.668451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.668451 (E_RNA) where: Base-Base interactions energy: -47.845 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.050 local terms energy: -71.773655 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -112.500901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.500901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.500901 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.300 local terms energy: -72.738502 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.228 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -103.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.229869 (E_RNA) where: Base-Base interactions energy: -41.340 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.038 local terms energy: -61.851792 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -89.378839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.378839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.378839 (E_RNA) where: Base-Base interactions energy: -26.777 where: short stacking energy: -26.777 Base-Backbone interact. energy: -0.027 local terms energy: -62.574644 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -8.202 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -103.516362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.516362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.516362 (E_RNA) where: Base-Base interactions energy: -30.418 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.294 local terms energy: -72.804083 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -11.513 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -85.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.553207 (E_RNA) where: Base-Base interactions energy: -24.526 where: short stacking energy: -22.060 Base-Backbone interact. energy: -0.117 local terms energy: -60.910823 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -76.148503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.148503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.148503 (E_RNA) where: Base-Base interactions energy: -19.598 where: short stacking energy: -17.109 Base-Backbone interact. energy: -0.097 local terms energy: -56.453955 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: 2.029 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -74.465544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.465544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.465544 (E_RNA) where: Base-Base interactions energy: -22.929 where: short stacking energy: -22.929 Base-Backbone interact. energy: -0.084 local terms energy: -51.452882 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -1.839 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -75.378473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.378473 (E_RNA) where: Base-Base interactions energy: -25.738 where: short stacking energy: -24.795 Base-Backbone interact. energy: -0.531 local terms energy: -49.109783 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -130.063800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.063800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.063800 (E_RNA) where: Base-Base interactions energy: -56.349 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.017 local terms energy: -73.697450 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -126.301724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.301724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.301724 (E_RNA) where: Base-Base interactions energy: -51.567 where: short stacking energy: -51.561 Base-Backbone interact. energy: -0.009 local terms energy: -74.725506 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -105.131781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131781 (E_RNA) where: Base-Base interactions energy: -36.755 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.451 local terms energy: -67.926174 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -5.627 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -104.414647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414647 (E_RNA) where: Base-Base interactions energy: -40.775 where: short stacking energy: -41.018 Base-Backbone interact. energy: -0.511 local terms energy: -63.128586 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -100.346162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.346162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.346162 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.014 local terms energy: -61.772324 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -81.343880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.343880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343880 (E_RNA) where: Base-Base interactions energy: -26.095 where: short stacking energy: -23.177 Base-Backbone interact. energy: -0.787 local terms energy: -54.461743 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -3.159 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -87.596691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.596691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.596691 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -33.670 Base-Backbone interact. energy: -0.008 local terms energy: -52.165214 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -81.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.449226 (E_RNA) where: Base-Base interactions energy: -23.347 where: short stacking energy: -23.347 Base-Backbone interact. energy: -0.212 local terms energy: -57.890020 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -0.794 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -73.960028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.960028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.960028 (E_RNA) where: Base-Base interactions energy: -23.557 where: short stacking energy: -23.266 Base-Backbone interact. energy: -0.008 local terms energy: -50.394367 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -4.164 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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -66.509780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.509780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.509780 (E_RNA) where: Base-Base interactions energy: -13.470 where: short stacking energy: -11.546 Base-Backbone interact. energy: -0.039 local terms energy: -53.001387 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -122.446160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446160 (E_RNA) where: Base-Base interactions energy: -53.998 where: short stacking energy: -50.894 Base-Backbone interact. energy: -0.119 local terms energy: -68.329698 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -114.360594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.360594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.360594 (E_RNA) where: Base-Base interactions energy: -44.016 where: short stacking energy: -44.016 Base-Backbone interact. energy: -0.006 local terms energy: -70.338871 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -15.766 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -113.596643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.596643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.596643 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.143 local terms energy: -68.282146 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -11.780 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -108.899301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.899301 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.174 local terms energy: -63.138301 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -7.421 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -92.709572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.709572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.709572 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.171 local terms energy: -63.251320 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -96.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.394989 (E_RNA) where: Base-Base interactions energy: -32.419 where: short stacking energy: -32.419 Base-Backbone interact. energy: -0.108 local terms energy: -63.868068 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -8.992 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -81.131461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.131461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.131461 (E_RNA) where: Base-Base interactions energy: -24.152 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.021 local terms energy: -56.957800 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -7.723 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: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -77.303109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.303109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.303109 (E_RNA) where: Base-Base interactions energy: -23.357 where: short stacking energy: -23.357 Base-Backbone interact. energy: 1.573 local terms energy: -55.519360 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -85.964197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.964197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.964197 (E_RNA) where: Base-Base interactions energy: -26.554 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.020 local terms energy: -59.390377 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -5.187 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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -76.229506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.229506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.229506 (E_RNA) where: Base-Base interactions energy: -15.986 where: short stacking energy: -15.750 Base-Backbone interact. energy: -0.203 local terms energy: -60.040055 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -114.254694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.254694 (E_RNA) where: Base-Base interactions energy: -46.946 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.536 local terms energy: -66.772777 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -9.950 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -116.457002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.457002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.457002 (E_RNA) where: Base-Base interactions energy: -46.329 where: short stacking energy: -45.619 Base-Backbone interact. energy: -0.220 local terms energy: -69.907889 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -13.089 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -112.384834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.384834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.384834 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -43.760 Base-Backbone interact. energy: -0.052 local terms energy: -67.381688 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -9.987 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -99.967405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.967405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.967405 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.201 local terms energy: -64.741196 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -4.856 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -105.112031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.112031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.112031 (E_RNA) where: Base-Base interactions energy: -33.740 where: short stacking energy: -32.420 Base-Backbone interact. energy: -0.167 local terms energy: -71.204523 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -11.948 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -95.515636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515636 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -33.115 Base-Backbone interact. energy: 0.519 local terms energy: -62.919352 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -85.471778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.471778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.471778 (E_RNA) where: Base-Base interactions energy: -29.715 where: short stacking energy: -29.715 Base-Backbone interact. energy: -0.132 local terms energy: -55.624989 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -71.113433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.113433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.113433 (E_RNA) where: Base-Base interactions energy: -21.185 where: short stacking energy: -21.185 Base-Backbone interact. energy: 2.782 local terms energy: -52.710100 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 2.660 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: 195 Temperature: 1.300000 Total energy: -75.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.338018 (E_RNA) where: Base-Base interactions energy: -24.860 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.224 local terms energy: -50.254204 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: 1.164 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -79.275782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.275782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.275782 (E_RNA) where: Base-Base interactions energy: -21.961 where: short stacking energy: -21.961 Base-Backbone interact. energy: 0.275 local terms energy: -57.590208 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -120.651764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651764 (E_RNA) where: Base-Base interactions energy: -48.625 where: short stacking energy: -48.625 Base-Backbone interact. energy: -0.019 local terms energy: -72.007985 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -120.525892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.525892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.525892 (E_RNA) where: Base-Base interactions energy: -45.063 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.091 local terms energy: -75.371635 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -96.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.103770 (E_RNA) where: Base-Base interactions energy: -25.238 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.723 local terms energy: -70.143046 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -97.198863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.198863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198863 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -33.665 Base-Backbone interact. energy: -0.244 local terms energy: -63.289473 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -6.829 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -100.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.114261 (E_RNA) where: Base-Base interactions energy: -33.334 where: short stacking energy: -33.642 Base-Backbone interact. energy: -0.396 local terms energy: -66.383550 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -86.071581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.071581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.071581 (E_RNA) where: Base-Base interactions energy: -26.931 where: short stacking energy: -26.931 Base-Backbone interact. energy: 1.274 local terms energy: -60.414786 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -92.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.370047 (E_RNA) where: Base-Base interactions energy: -36.315 where: short stacking energy: -36.315 Base-Backbone interact. energy: -0.105 local terms energy: -55.950146 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -7.815 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -83.043978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.043978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.043978 (E_RNA) where: Base-Base interactions energy: -24.315 where: short stacking energy: -24.205 Base-Backbone interact. energy: -0.642 local terms energy: -58.086423 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -76.041104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.041104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.041104 (E_RNA) where: Base-Base interactions energy: -22.489 where: short stacking energy: -21.431 Base-Backbone interact. energy: -0.667 local terms energy: -52.884696 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -75.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.974553 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -32.440 Base-Backbone interact. energy: -0.088 local terms energy: -43.446375 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -2.742 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -118.947824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947824 (E_RNA) where: Base-Base interactions energy: -45.566 where: short stacking energy: -45.566 Base-Backbone interact. energy: -0.482 local terms energy: -72.899491 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -106.164405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.164405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.164405 (E_RNA) where: Base-Base interactions energy: -39.883 where: short stacking energy: -38.828 Base-Backbone interact. energy: -0.823 local terms energy: -65.458183 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -105.193379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.193379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.193379 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -36.020 Base-Backbone interact. energy: -0.239 local terms energy: -68.935019 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -4.438 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -94.072215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.072215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.072215 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.261 local terms energy: -58.543830 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -85.575519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575519 (E_RNA) where: Base-Base interactions energy: -28.002 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.126 local terms energy: -57.446778 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -92.319929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319929 (E_RNA) where: Base-Base interactions energy: -31.048 where: short stacking energy: -27.820 Base-Backbone interact. energy: 1.617 local terms energy: -62.889189 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.543 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -87.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.930051 (E_RNA) where: Base-Base interactions energy: -24.854 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.096 local terms energy: -62.979977 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -87.140008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.140008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.140008 (E_RNA) where: Base-Base interactions energy: -30.748 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.178 local terms energy: -56.214542 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -74.829250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.829250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.829250 (E_RNA) where: Base-Base interactions energy: -27.494 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.520 local terms energy: -46.814855 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -11.739 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: 0.176 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -72.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.828988 (E_RNA) where: Base-Base interactions energy: -19.547 where: short stacking energy: -19.667 Base-Backbone interact. energy: -0.289 local terms energy: -52.992471 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -133.290997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.290997 (E_RNA) where: Base-Base interactions energy: -54.851 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.070 local terms energy: -78.369960 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -14.548 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -122.321453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.321453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.321453 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -47.318 Base-Backbone interact. energy: -0.003 local terms energy: -75.000103 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -14.924 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -110.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.326163 (E_RNA) where: Base-Base interactions energy: -41.304 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.005 local terms energy: -69.017062 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -12.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -98.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.892113 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -35.348 Base-Backbone interact. energy: -0.106 local terms energy: -63.438264 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -4.553 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -92.115386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.115386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.115386 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -28.352 Base-Backbone interact. energy: 0.758 local terms energy: -59.725182 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: 1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -80.641524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.641524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.641524 (E_RNA) where: Base-Base interactions energy: -24.415 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.172 local terms energy: -56.054978 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -84.217682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.217682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.217682 (E_RNA) where: Base-Base interactions energy: -26.561 where: short stacking energy: -26.561 Base-Backbone interact. energy: -0.378 local terms energy: -57.278786 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -77.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.502144 (E_RNA) where: Base-Base interactions energy: -31.109 where: short stacking energy: -31.109 Base-Backbone interact. energy: -1.252 local terms energy: -45.141658 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -8.831 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -3.756 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -75.460759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.460759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.460759 (E_RNA) where: Base-Base interactions energy: -18.263 where: short stacking energy: -20.227 Base-Backbone interact. energy: 0.006 local terms energy: -57.203781 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -68.859735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.859735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.859735 (E_RNA) where: Base-Base interactions energy: -20.031 where: short stacking energy: -19.109 Base-Backbone interact. energy: 0.736 local terms energy: -49.565207 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -129.281774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.281774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.281774 (E_RNA) where: Base-Base interactions energy: -50.688 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.041 local terms energy: -78.552633 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -13.069 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -118.393447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393447 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.106 local terms energy: -70.077975 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -7.701 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -105.521124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.521124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.521124 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.095 local terms energy: -61.542145 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -9.995 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -100.993486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.993486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.993486 (E_RNA) where: Base-Base interactions energy: -38.459 where: short stacking energy: -38.459 Base-Backbone interact. energy: -0.124 local terms energy: -62.411166 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -93.975868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.975868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.975868 (E_RNA) where: Base-Base interactions energy: -27.350 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.111 local terms energy: -66.514866 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -11.264 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -91.592978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.592978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.592978 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -35.558 Base-Backbone interact. energy: -0.097 local terms energy: -55.937824 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -7.657 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: 199 Temperature: 1.200000 Total energy: -88.529801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529801 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -26.607 Base-Backbone interact. energy: 1.143 local terms energy: -56.285788 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -5.867 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: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -81.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.145158 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.138 local terms energy: -47.930035 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -2.966 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -76.417109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.417109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.417109 (E_RNA) where: Base-Base interactions energy: -33.049 where: short stacking energy: -30.458 Base-Backbone interact. energy: -0.267 local terms energy: -43.101090 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: 4.182 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -71.485356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.485356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.485356 (E_RNA) where: Base-Base interactions energy: -13.528 where: short stacking energy: -13.528 Base-Backbone interact. energy: -0.372 local terms energy: -57.585329 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -2.923 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -130.488464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.488464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.488464 (E_RNA) where: Base-Base interactions energy: -53.243 where: short stacking energy: -48.832 Base-Backbone interact. energy: -0.495 local terms energy: -76.750133 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -11.644 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -130.162006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.162006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.162006 (E_RNA) where: Base-Base interactions energy: -61.780 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.101 local terms energy: -68.281524 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.400 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -114.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.023964 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -45.134 Base-Backbone interact. energy: -0.418 local terms energy: -68.472441 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -101.393005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.393005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393005 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -44.362 Base-Backbone interact. energy: -0.085 local terms energy: -56.946056 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -4.985 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -99.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200239 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.019 local terms energy: -63.446997 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -89.783343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.783343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.783343 (E_RNA) where: Base-Base interactions energy: -25.615 where: short stacking energy: -22.430 Base-Backbone interact. energy: -0.247 local terms energy: -63.921801 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -3.539 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -85.291756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.291756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.291756 (E_RNA) where: Base-Base interactions energy: -26.394 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.201 local terms energy: -58.696433 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -5.797 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -79.023301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.023301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.023301 (E_RNA) where: Base-Base interactions energy: -19.586 where: short stacking energy: -19.586 Base-Backbone interact. energy: -0.252 local terms energy: -59.185050 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -74.326417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.326417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.326417 (E_RNA) where: Base-Base interactions energy: -17.799 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.302 local terms energy: -56.224774 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 3.376 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -75.487676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.487676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.487676 (E_RNA) where: Base-Base interactions energy: -22.899 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.037 local terms energy: -52.551851 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -6.521 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -130.922839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.922839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.922839 (E_RNA) where: Base-Base interactions energy: -54.660 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.041 local terms energy: -76.222018 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -121.362613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.362613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.362613 (E_RNA) where: Base-Base interactions energy: -52.784 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.017 local terms energy: -68.562271 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -13.893 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -108.255419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.255419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.255419 (E_RNA) where: Base-Base interactions energy: -36.444 where: short stacking energy: -34.318 Base-Backbone interact. energy: -0.355 local terms energy: -71.456593 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -94.834764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.834764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.834764 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.377 local terms energy: -63.614183 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -106.839038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.839038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.839038 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.238 local terms energy: -66.995330 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -3.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -92.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.746345 (E_RNA) where: Base-Base interactions energy: -29.310 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.193 local terms energy: -63.243220 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -83.295368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.295368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.295368 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.029 local terms energy: -56.632702 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -68.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.071186 (E_RNA) where: Base-Base interactions energy: -13.457 where: short stacking energy: -11.737 Base-Backbone interact. energy: -0.205 local terms energy: -54.409151 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -86.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866723 (E_RNA) where: Base-Base interactions energy: -22.944 where: short stacking energy: -22.944 Base-Backbone interact. energy: -0.091 local terms energy: -63.831512 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -78.356636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.356636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.356636 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -25.641 Base-Backbone interact. energy: -0.098 local terms energy: -52.617509 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -3.680 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -122.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.871622 (E_RNA) where: Base-Base interactions energy: -53.759 where: short stacking energy: -53.811 Base-Backbone interact. energy: -0.594 local terms energy: -68.518135 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -11.908 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -128.360552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.360552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.360552 (E_RNA) where: Base-Base interactions energy: -47.641 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.037 local terms energy: -80.682001 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -15.321 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -106.727237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.727237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.727237 (E_RNA) where: Base-Base interactions energy: -41.531 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.249 local terms energy: -64.947158 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -96.497922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.497922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.497922 (E_RNA) where: Base-Base interactions energy: -28.121 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.131 local terms energy: -68.245505 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -107.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.547897 (E_RNA) where: Base-Base interactions energy: -43.694 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.006 local terms energy: -63.847238 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -9.473 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -97.860063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.860063 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -36.638 Base-Backbone interact. energy: 0.213 local terms energy: -60.453547 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -10.573 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -85.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.704969 (E_RNA) where: Base-Base interactions energy: -28.534 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.152 local terms energy: -57.018625 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -80.355992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355992 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -26.790 Base-Backbone interact. energy: 0.138 local terms energy: -53.703265 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: 1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -80.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.558300 (E_RNA) where: Base-Base interactions energy: -28.608 where: short stacking energy: -28.608 Base-Backbone interact. energy: -0.723 local terms energy: -51.227871 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -69.103626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.103626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.103626 (E_RNA) where: Base-Base interactions energy: -18.785 where: short stacking energy: -18.785 Base-Backbone interact. energy: -0.161 local terms energy: -50.156876 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -118.574792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.574792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.574792 (E_RNA) where: Base-Base interactions energy: -46.616 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.110 local terms energy: -71.848367 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -118.699425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699425 (E_RNA) where: Base-Base interactions energy: -45.802 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.037 local terms energy: -72.860548 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -10.149 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -107.807181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.807181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.807181 (E_RNA) where: Base-Base interactions energy: -37.575 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.886 local terms energy: -69.346543 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -89.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.549573 (E_RNA) where: Base-Base interactions energy: -28.235 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.097 local terms energy: -61.217798 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -95.807832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.807832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.807832 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.930 local terms energy: -61.707595 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -10.941 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -91.805994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.805994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.805994 (E_RNA) where: Base-Base interactions energy: -35.814 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.176 local terms energy: -55.816403 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -80.851673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.851673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.851673 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.160 local terms energy: -52.694841 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -1.420 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -85.131298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.131298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.131298 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -25.650 Base-Backbone interact. energy: 0.527 local terms energy: -54.857149 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -78.147080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.147080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.147080 (E_RNA) where: Base-Base interactions energy: -24.516 where: short stacking energy: -23.513 Base-Backbone interact. energy: 0.184 local terms energy: -53.814794 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -69.639717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.639717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.639717 (E_RNA) where: Base-Base interactions energy: -21.989 where: short stacking energy: -21.989 Base-Backbone interact. energy: -0.272 local terms energy: -47.378824 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -128.438650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.438650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.438650 (E_RNA) where: Base-Base interactions energy: -59.306 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.180 local terms energy: -68.952141 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -109.792884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792884 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.290 local terms energy: -66.760732 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -99.017464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.017464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.017464 (E_RNA) where: Base-Base interactions energy: -36.427 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.208 local terms energy: -62.382930 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -103.051482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.051482 (E_RNA) where: Base-Base interactions energy: -44.380 where: short stacking energy: -44.380 Base-Backbone interact. energy: -0.021 local terms energy: -58.650034 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -86.057648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.057648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.057648 (E_RNA) where: Base-Base interactions energy: -29.615 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.060 local terms energy: -56.382683 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -89.879152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.879152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.879152 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.242 local terms energy: -58.695880 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -94.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.016631 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -30.211 Base-Backbone interact. energy: -0.169 local terms energy: -63.636866 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -80.927828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.927828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.927828 (E_RNA) where: Base-Base interactions energy: -20.514 where: short stacking energy: -20.596 Base-Backbone interact. energy: 1.122 local terms energy: -61.535435 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -76.684674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.684674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.684674 (E_RNA) where: Base-Base interactions energy: -24.080 where: short stacking energy: -24.080 Base-Backbone interact. energy: -0.097 local terms energy: -52.507714 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -72.080448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.080448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.080448 (E_RNA) where: Base-Base interactions energy: -20.612 where: short stacking energy: -20.612 Base-Backbone interact. energy: -0.465 local terms energy: -51.003057 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -2.193 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -122.154725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.154725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.154725 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.064 local terms energy: -67.862478 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -12.601 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -105.535226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.535226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.535226 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.056 local terms energy: -68.759320 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -7.623 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -100.117109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.117109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.117109 (E_RNA) where: Base-Base interactions energy: -36.546 where: short stacking energy: -34.706 Base-Backbone interact. energy: 0.499 local terms energy: -64.069975 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -108.459381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.459381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.459381 (E_RNA) where: Base-Base interactions energy: -39.975 where: short stacking energy: -39.975 Base-Backbone interact. energy: -1.579 local terms energy: -66.905767 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -91.062085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.062085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.062085 (E_RNA) where: Base-Base interactions energy: -32.182 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.099 local terms energy: -58.780688 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -93.403461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.403461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.403461 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.167 local terms energy: -54.223667 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -1.897 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -87.298602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298602 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.441 local terms energy: -57.980733 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -82.777369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.777369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.777369 (E_RNA) where: Base-Base interactions energy: -24.845 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.087 local terms energy: -57.845021 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -72.776723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.776723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.776723 (E_RNA) where: Base-Base interactions energy: -21.212 where: short stacking energy: -19.033 Base-Backbone interact. energy: -0.168 local terms energy: -51.396153 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -7.953 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -73.332389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.332389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.332389 (E_RNA) where: Base-Base interactions energy: -25.621 where: short stacking energy: -24.771 Base-Backbone interact. energy: -0.190 local terms energy: -47.521677 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -114.864369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.864369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.864369 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -39.771 Base-Backbone interact. energy: -0.528 local terms energy: -70.020740 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -113.230068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.230068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.230068 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.307 local terms energy: -68.055510 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -120.248305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.248305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.248305 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -47.304 Base-Backbone interact. energy: -0.182 local terms energy: -72.762522 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -100.576985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.576985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.576985 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.218 local terms energy: -59.051847 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -8.965 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: 206 Temperature: 1.100000 Total energy: -87.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.747842 (E_RNA) where: Base-Base interactions energy: -30.342 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.154 local terms energy: -57.251645 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -94.399715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.399715 (E_RNA) where: Base-Base interactions energy: -29.805 where: short stacking energy: -29.805 Base-Backbone interact. energy: 0.100 local terms energy: -64.694539 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.932 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -84.977721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.977721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.977721 (E_RNA) where: Base-Base interactions energy: -28.637 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.115 local terms energy: -56.225994 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -10.539 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -72.922132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.922132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.922132 (E_RNA) where: Base-Base interactions energy: -22.196 where: short stacking energy: -22.196 Base-Backbone interact. energy: -0.183 local terms energy: -50.543252 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -77.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.390342 (E_RNA) where: Base-Base interactions energy: -20.009 where: short stacking energy: -20.009 Base-Backbone interact. energy: -0.113 local terms energy: -57.268798 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -3.436 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: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -70.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.609844 (E_RNA) where: Base-Base interactions energy: -22.318 where: short stacking energy: -22.318 Base-Backbone interact. energy: 0.720 local terms energy: -49.011593 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -122.183154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.183154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.183154 (E_RNA) where: Base-Base interactions energy: -52.417 where: short stacking energy: -47.171 Base-Backbone interact. energy: 0.673 local terms energy: -70.438702 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -7.798 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -115.934063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.934063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.934063 (E_RNA) where: Base-Base interactions energy: -45.385 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.018 local terms energy: -70.531035 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -12.557 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -103.992156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992156 (E_RNA) where: Base-Base interactions energy: -37.293 where: short stacking energy: -32.900 Base-Backbone interact. energy: 0.297 local terms energy: -66.996445 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -110.525475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.525475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.525475 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.098 local terms energy: -70.153448 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -101.789748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.789748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789748 (E_RNA) where: Base-Base interactions energy: -32.113 where: short stacking energy: -33.113 Base-Backbone interact. energy: 0.983 local terms energy: -70.660446 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -8.095 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -89.432094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432094 (E_RNA) where: Base-Base interactions energy: -37.512 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.267 local terms energy: -51.653036 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -75.705526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.705526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.705526 (E_RNA) where: Base-Base interactions energy: -17.759 where: short stacking energy: -18.459 Base-Backbone interact. energy: -0.344 local terms energy: -57.602001 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -69.560069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.560069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.560069 (E_RNA) where: Base-Base interactions energy: -25.449 where: short stacking energy: -25.449 Base-Backbone interact. energy: -0.100 local terms energy: -44.010824 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -0.802 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -84.503397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.503397 (E_RNA) where: Base-Base interactions energy: -27.064 where: short stacking energy: -27.105 Base-Backbone interact. energy: -0.159 local terms energy: -57.280368 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -4.166 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: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -71.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.800180 (E_RNA) where: Base-Base interactions energy: -24.306 where: short stacking energy: -24.306 Base-Backbone interact. energy: -0.010 local terms energy: -47.483777 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: -3.910 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: 208 Temperature: 0.900000 Total energy: -121.558230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.558230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.558230 (E_RNA) where: Base-Base interactions energy: -49.969 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.126 local terms energy: -71.463330 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -10.237 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -109.445590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.445590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.445590 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.493 local terms energy: -66.627580 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -8.071 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -103.147547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.147547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147547 (E_RNA) where: Base-Base interactions energy: -39.376 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.106 local terms energy: -63.665402 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -96.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.177883 (E_RNA) where: Base-Base interactions energy: -33.576 where: short stacking energy: -33.576 Base-Backbone interact. energy: -0.155 local terms energy: -62.447304 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -94.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.183919 (E_RNA) where: Base-Base interactions energy: -28.196 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.034 local terms energy: -65.954433 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -6.101 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -84.633937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.633937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.633937 (E_RNA) where: Base-Base interactions energy: -30.126 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.068 local terms energy: -54.440672 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -79.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.953058 (E_RNA) where: Base-Base interactions energy: -20.643 where: short stacking energy: -20.126 Base-Backbone interact. energy: -0.279 local terms energy: -59.031408 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -0.969 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: 208 Temperature: 1.250000 Total energy: -80.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.828897 (E_RNA) where: Base-Base interactions energy: -28.344 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.455 local terms energy: -52.029311 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: -2.880 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -90.874122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.874122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.874122 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.008 local terms energy: -55.623424 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -65.040171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.040171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.040171 (E_RNA) where: Base-Base interactions energy: -20.284 where: short stacking energy: -20.284 Base-Backbone interact. energy: -0.188 local terms energy: -44.567805 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -117.134124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.134124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.134124 (E_RNA) where: Base-Base interactions energy: -44.725 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.157 local terms energy: -72.252197 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -10.770 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -111.728817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.728817 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -39.046 Base-Backbone interact. energy: -0.092 local terms energy: -68.958379 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -123.056246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.056246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.056246 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -51.022 Base-Backbone interact. energy: -0.031 local terms energy: -72.003451 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -13.410 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -99.860617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.860617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.860617 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.005 local terms energy: -62.959772 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -96.378482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.378482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.378482 (E_RNA) where: Base-Base interactions energy: -38.123 where: short stacking energy: -38.123 Base-Backbone interact. energy: -0.070 local terms energy: -58.184629 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -7.008 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -94.797189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.797189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.797189 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -29.300 Base-Backbone interact. energy: -0.145 local terms energy: -62.299270 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -2.147 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -87.659118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.659118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.659118 (E_RNA) where: Base-Base interactions energy: -33.180 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.366 local terms energy: -54.113304 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -6.171 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -83.965930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.965930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.965930 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -28.476 Base-Backbone interact. energy: 0.191 local terms energy: -55.680848 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -73.827179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.827179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.827179 (E_RNA) where: Base-Base interactions energy: -21.479 where: short stacking energy: -21.479 Base-Backbone interact. energy: -0.181 local terms energy: -52.166939 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: 1.576 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -72.237910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.237910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.237910 (E_RNA) where: Base-Base interactions energy: -23.276 where: short stacking energy: -19.992 Base-Backbone interact. energy: -0.633 local terms energy: -48.328961 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -0.139 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -114.741335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.741335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.741335 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.005 local terms energy: -71.849527 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -118.749940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.749940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.749940 (E_RNA) where: Base-Base interactions energy: -53.026 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.030 local terms energy: -65.693926 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -8.238 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -113.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.099516 (E_RNA) where: Base-Base interactions energy: -47.293 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.158 local terms energy: -65.648198 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -7.218 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -101.262140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.262140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.262140 (E_RNA) where: Base-Base interactions energy: -45.705 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.044 local terms energy: -55.512726 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -98.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350917 (E_RNA) where: Base-Base interactions energy: -40.656 where: short stacking energy: -40.656 Base-Backbone interact. energy: 0.329 local terms energy: -58.023376 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -8.508 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -94.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.537035 (E_RNA) where: Base-Base interactions energy: -28.281 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.124 local terms energy: -66.132141 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -5.588 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -81.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.691462 (E_RNA) where: Base-Base interactions energy: -28.230 where: short stacking energy: -27.859 Base-Backbone interact. energy: -0.101 local terms energy: -53.360258 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -4.391 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -81.322781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.322781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.322781 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -21.283 Base-Backbone interact. energy: -0.306 local terms energy: -57.824493 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -81.079965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.079965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.079965 (E_RNA) where: Base-Base interactions energy: -19.946 where: short stacking energy: -18.036 Base-Backbone interact. energy: -0.181 local terms energy: -60.952471 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -2.663 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -85.933389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.933389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.933389 (E_RNA) where: Base-Base interactions energy: -25.722 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.022 local terms energy: -60.189122 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -128.935823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.935823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.935823 (E_RNA) where: Base-Base interactions energy: -48.372 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.026 local terms energy: -80.537692 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -104.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.692869 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -40.088 Base-Backbone interact. energy: -0.101 local terms energy: -64.142451 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -108.419299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.419299 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -42.308 Base-Backbone interact. energy: -0.341 local terms energy: -65.770464 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -100.705286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.705286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.705286 (E_RNA) where: Base-Base interactions energy: -36.481 where: short stacking energy: -34.610 Base-Backbone interact. energy: 0.123 local terms energy: -64.347619 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -14.189 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: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -91.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.372417 (E_RNA) where: Base-Base interactions energy: -29.370 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.058 local terms energy: -61.944431 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -91.616470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.616470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.616470 (E_RNA) where: Base-Base interactions energy: -30.452 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.189 local terms energy: -60.976049 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -78.191662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.191662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.191662 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -25.727 Base-Backbone interact. energy: -0.052 local terms energy: -51.625775 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -2.554 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -73.285957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.285957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.285957 (E_RNA) where: Base-Base interactions energy: -24.039 where: short stacking energy: -24.039 Base-Backbone interact. energy: -0.152 local terms energy: -49.095670 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -3.553 tors. eta vs tors. theta energy: -2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -69.073538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.073538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.073538 (E_RNA) where: Base-Base interactions energy: -22.012 where: short stacking energy: -22.012 Base-Backbone interact. energy: -0.204 local terms energy: -46.857384 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -65.603176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.603176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.603176 (E_RNA) where: Base-Base interactions energy: -16.075 where: short stacking energy: -15.227 Base-Backbone interact. energy: 3.211 local terms energy: -52.739472 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -128.762711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762711 (E_RNA) where: Base-Base interactions energy: -46.087 where: short stacking energy: -46.221 Base-Backbone interact. energy: 0.013 local terms energy: -82.688331 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -15.433 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -113.179799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179799 (E_RNA) where: Base-Base interactions energy: -44.635 where: short stacking energy: -43.248 Base-Backbone interact. energy: -0.177 local terms energy: -68.367237 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -107.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.538439 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.108 local terms energy: -67.480661 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -97.591860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.591860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591860 (E_RNA) where: Base-Base interactions energy: -32.266 where: short stacking energy: -29.391 Base-Backbone interact. energy: 2.249 local terms energy: -67.574893 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -6.760 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: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -91.172451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.172451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.172451 (E_RNA) where: Base-Base interactions energy: -38.846 where: short stacking energy: -34.578 Base-Backbone interact. energy: 0.910 local terms energy: -53.236695 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -89.184062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.184062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.184062 (E_RNA) where: Base-Base interactions energy: -24.688 where: short stacking energy: -24.437 Base-Backbone interact. energy: -0.067 local terms energy: -64.429804 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -88.155552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155552 (E_RNA) where: Base-Base interactions energy: -21.099 where: short stacking energy: -21.099 Base-Backbone interact. energy: -0.152 local terms energy: -66.904362 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -5.886 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: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -85.138827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.138827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.138827 (E_RNA) where: Base-Base interactions energy: -22.637 where: short stacking energy: -22.640 Base-Backbone interact. energy: 0.036 local terms energy: -62.537484 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -85.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.607683 (E_RNA) where: Base-Base interactions energy: -25.227 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.063 local terms energy: -60.317820 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -2.599 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -73.543301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.543301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.543301 (E_RNA) where: Base-Base interactions energy: -21.702 where: short stacking energy: -21.360 Base-Backbone interact. energy: -0.125 local terms energy: -51.716946 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -124.541327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.541327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.541327 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.069 local terms energy: -71.477216 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -123.585220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.585220 (E_RNA) where: Base-Base interactions energy: -48.907 where: short stacking energy: -48.647 Base-Backbone interact. energy: 0.266 local terms energy: -74.944135 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -13.297 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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -105.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.591008 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.034 local terms energy: -67.281262 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -7.526 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -91.976361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.976361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.976361 (E_RNA) where: Base-Base interactions energy: -23.733 where: short stacking energy: -23.733 Base-Backbone interact. energy: 0.766 local terms energy: -69.009123 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -15.417 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -88.342229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.342229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.342229 (E_RNA) where: Base-Base interactions energy: -27.229 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.175 local terms energy: -60.938876 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -5.818 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -94.114844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.114844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.114844 (E_RNA) where: Base-Base interactions energy: -29.452 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.275 local terms energy: -64.388656 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -85.601080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601080 (E_RNA) where: Base-Base interactions energy: -32.783 where: short stacking energy: -32.810 Base-Backbone interact. energy: 0.138 local terms energy: -52.955869 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -5.154 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -76.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.659426 (E_RNA) where: Base-Base interactions energy: -24.752 where: short stacking energy: -23.159 Base-Backbone interact. energy: -0.125 local terms energy: -51.782415 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -1.808 tors. eta vs tors. theta energy: -4.816 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: 213 Temperature: 1.300000 Total energy: -72.950288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.950288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.950288 (E_RNA) where: Base-Base interactions energy: -21.407 where: short stacking energy: -21.132 Base-Backbone interact. energy: -0.154 local terms energy: -51.389515 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -66.474302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.474302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.474302 (E_RNA) where: Base-Base interactions energy: -21.183 where: short stacking energy: -21.183 Base-Backbone interact. energy: 0.676 local terms energy: -45.967943 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -7.892 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: 214 Temperature: 0.900000 Total energy: -114.051707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.051707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.051707 (E_RNA) where: Base-Base interactions energy: -46.846 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.034 local terms energy: -67.171006 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -8.965 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -110.462739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.462739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.462739 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -48.948 Base-Backbone interact. energy: -0.185 local terms energy: -62.465176 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -97.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.447016 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.071 local terms energy: -63.235568 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -11.907 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -96.110457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.110457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.110457 (E_RNA) where: Base-Base interactions energy: -37.673 where: short stacking energy: -35.349 Base-Backbone interact. energy: -0.042 local terms energy: -58.395648 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -5.342 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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -101.040737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.040737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.040737 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.032 local terms energy: -64.664084 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -101.385494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.385494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.385494 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -33.688 Base-Backbone interact. energy: 0.810 local terms energy: -63.688939 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -12.903 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -80.003393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.003393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.003393 (E_RNA) where: Base-Base interactions energy: -30.077 where: short stacking energy: -29.632 Base-Backbone interact. energy: 1.011 local terms energy: -50.937175 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -2.089 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -78.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.614775 (E_RNA) where: Base-Base interactions energy: -18.623 where: short stacking energy: -17.274 Base-Backbone interact. energy: -0.235 local terms energy: -59.756411 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -3.450 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -70.322698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.322698 (E_RNA) where: Base-Base interactions energy: -20.516 where: short stacking energy: -20.516 Base-Backbone interact. energy: -0.026 local terms energy: -49.780297 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -0.291 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -72.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.667794 (E_RNA) where: Base-Base interactions energy: -23.229 where: short stacking energy: -22.249 Base-Backbone interact. energy: -0.364 local terms energy: -49.075611 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -127.708319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.708319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.708319 (E_RNA) where: Base-Base interactions energy: -54.793 where: short stacking energy: -54.793 Base-Backbone interact. energy: 0.486 local terms energy: -73.401308 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -13.145 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -116.125253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.125253 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.056 local terms energy: -64.274458 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -8.743 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -110.293745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293745 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -37.464 Base-Backbone interact. energy: -0.039 local terms energy: -71.958185 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -101.398155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.398155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.398155 (E_RNA) where: Base-Base interactions energy: -33.170 where: short stacking energy: -31.214 Base-Backbone interact. energy: -0.066 local terms energy: -68.161946 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -6.575 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -94.494396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.494396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.494396 (E_RNA) where: Base-Base interactions energy: -26.769 where: short stacking energy: -26.769 Base-Backbone interact. energy: -0.100 local terms energy: -67.625718 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -87.108455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.108455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.108455 (E_RNA) where: Base-Base interactions energy: -24.250 where: short stacking energy: -20.447 Base-Backbone interact. energy: 1.505 local terms energy: -64.363097 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -3.568 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -83.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.593036 (E_RNA) where: Base-Base interactions energy: -29.663 where: short stacking energy: -29.663 Base-Backbone interact. energy: 0.655 local terms energy: -54.584551 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -4.239 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -79.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.388065 (E_RNA) where: Base-Base interactions energy: -27.534 where: short stacking energy: -22.464 Base-Backbone interact. energy: -0.320 local terms energy: -51.533812 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: 3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -71.998009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.998009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.998009 (E_RNA) where: Base-Base interactions energy: -20.230 where: short stacking energy: -19.571 Base-Backbone interact. energy: -0.358 local terms energy: -51.409491 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -68.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.974796 (E_RNA) where: Base-Base interactions energy: -19.798 where: short stacking energy: -19.798 Base-Backbone interact. energy: -0.585 local terms energy: -48.592003 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -1.238 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -131.124540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.124540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.124540 (E_RNA) where: Base-Base interactions energy: -54.881 where: short stacking energy: -54.881 Base-Backbone interact. energy: -0.012 local terms energy: -76.231881 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -115.498786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498786 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -45.746 Base-Backbone interact. energy: -0.024 local terms energy: -69.728484 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -109.825506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.825506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.825506 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.195 local terms energy: -65.928690 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -10.231 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -95.482479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.482479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.482479 (E_RNA) where: Base-Base interactions energy: -33.732 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.069 local terms energy: -61.681464 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -92.997386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.997386 (E_RNA) where: Base-Base interactions energy: -37.056 where: short stacking energy: -30.566 Base-Backbone interact. energy: 1.140 local terms energy: -57.081786 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -86.547952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547952 (E_RNA) where: Base-Base interactions energy: -21.537 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.163 local terms energy: -64.847802 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -8.316 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -87.433554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.433554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.433554 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -31.481 Base-Backbone interact. energy: 0.282 local terms energy: -56.543684 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -4.656 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -81.947034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.947034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.947034 (E_RNA) where: Base-Base interactions energy: -28.683 where: short stacking energy: -28.819 Base-Backbone interact. energy: -0.055 local terms energy: -53.208761 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -81.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.062041 (E_RNA) where: Base-Base interactions energy: -21.772 where: short stacking energy: -19.894 Base-Backbone interact. energy: -0.208 local terms energy: -59.082046 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 0.768 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: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -76.586374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.586374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.586374 (E_RNA) where: Base-Base interactions energy: -27.524 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.180 local terms energy: -48.881860 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -114.825039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.825039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825039 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.119 local terms energy: -71.362191 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -8.415 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -115.201078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.201078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.201078 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -47.020 Base-Backbone interact. energy: -0.002 local terms energy: -68.179159 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -103.655489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.655489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.655489 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -38.538 Base-Backbone interact. energy: -0.088 local terms energy: -62.183279 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -101.281161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.281161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.281161 (E_RNA) where: Base-Base interactions energy: -33.821 where: short stacking energy: -32.875 Base-Backbone interact. energy: 0.941 local terms energy: -68.401348 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -100.980861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.980861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.980861 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.141 local terms energy: -59.985901 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -7.217 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -91.227509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.227509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.227509 (E_RNA) where: Base-Base interactions energy: -26.042 where: short stacking energy: -25.958 Base-Backbone interact. energy: 1.539 local terms energy: -66.724605 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -90.268902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.268902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.268902 (E_RNA) where: Base-Base interactions energy: -25.708 where: short stacking energy: -25.708 Base-Backbone interact. energy: -0.901 local terms energy: -63.659191 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -80.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.644304 (E_RNA) where: Base-Base interactions energy: -22.545 where: short stacking energy: -22.545 Base-Backbone interact. energy: -0.125 local terms energy: -57.974202 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -73.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.630153 (E_RNA) where: Base-Base interactions energy: -18.957 where: short stacking energy: -16.417 Base-Backbone interact. energy: -0.240 local terms energy: -54.432911 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -77.224691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.224691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.224691 (E_RNA) where: Base-Base interactions energy: -20.278 where: short stacking energy: -20.751 Base-Backbone interact. energy: -0.239 local terms energy: -56.707138 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -128.221052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.221052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.221052 (E_RNA) where: Base-Base interactions energy: -54.134 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.035 local terms energy: -74.052231 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -115.658337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.658337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.658337 (E_RNA) where: Base-Base interactions energy: -48.706 where: short stacking energy: -48.529 Base-Backbone interact. energy: 0.095 local terms energy: -67.047071 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -12.319 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -107.027029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.027029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.027029 (E_RNA) where: Base-Base interactions energy: -43.453 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.151 local terms energy: -63.422717 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -85.830224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830224 (E_RNA) where: Base-Base interactions energy: -26.557 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.157 local terms energy: -59.116339 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -5.458 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -102.221157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.221157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.221157 (E_RNA) where: Base-Base interactions energy: -34.919 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.121 local terms energy: -67.181337 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -90.453055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.453055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.453055 (E_RNA) where: Base-Base interactions energy: -23.724 where: short stacking energy: -23.724 Base-Backbone interact. energy: -0.005 local terms energy: -66.724705 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -82.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.423592 (E_RNA) where: Base-Base interactions energy: -21.137 where: short stacking energy: -21.137 Base-Backbone interact. energy: -0.138 local terms energy: -61.148838 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -74.354262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.354262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.354262 (E_RNA) where: Base-Base interactions energy: -21.083 where: short stacking energy: -20.517 Base-Backbone interact. energy: -0.035 local terms energy: -53.236196 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -3.307 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -81.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.151213 (E_RNA) where: Base-Base interactions energy: -17.846 where: short stacking energy: -17.692 Base-Backbone interact. energy: -0.329 local terms energy: -62.976995 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -2.218 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -72.423393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.423393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.423393 (E_RNA) where: Base-Base interactions energy: -19.584 where: short stacking energy: -19.584 Base-Backbone interact. energy: -0.075 local terms energy: -52.764204 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -127.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.950444 (E_RNA) where: Base-Base interactions energy: -53.390 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.080 local terms energy: -74.481182 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -121.166800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.166800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.166800 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -52.628 Base-Backbone interact. energy: -0.019 local terms energy: -68.720051 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -99.961895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.961895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.961895 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -38.303 Base-Backbone interact. energy: -0.207 local terms energy: -57.474800 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -112.356295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.356295 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.312 local terms energy: -68.855338 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -94.405749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.405749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.405749 (E_RNA) where: Base-Base interactions energy: -35.490 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.216 local terms energy: -58.698918 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -89.284995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.284995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.284995 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.127 local terms energy: -58.880386 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -7.380 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: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -93.617966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.617966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.617966 (E_RNA) where: Base-Base interactions energy: -33.470 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.039 local terms energy: -60.108854 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -75.448529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.448529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.448529 (E_RNA) where: Base-Base interactions energy: -16.106 where: short stacking energy: -13.399 Base-Backbone interact. energy: -0.151 local terms energy: -59.191859 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -3.627 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -78.358164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.358164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.358164 (E_RNA) where: Base-Base interactions energy: -34.743 where: short stacking energy: -34.400 Base-Backbone interact. energy: 0.320 local terms energy: -43.935089 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -65.331981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.331981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.331981 (E_RNA) where: Base-Base interactions energy: -16.620 where: short stacking energy: -16.620 Base-Backbone interact. energy: 0.597 local terms energy: -49.309438 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: 1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -112.458810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.458810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.458810 (E_RNA) where: Base-Base interactions energy: -40.018 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.176 local terms energy: -72.265250 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -107.532374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532374 (E_RNA) where: Base-Base interactions energy: -39.235 where: short stacking energy: -38.481 Base-Backbone interact. energy: 0.287 local terms energy: -68.583630 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -108.134188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.134188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.134188 (E_RNA) where: Base-Base interactions energy: -43.583 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.127 local terms energy: -64.424435 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -12.641 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -102.425438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.425438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.425438 (E_RNA) where: Base-Base interactions energy: -38.731 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.060 local terms energy: -63.634891 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -102.189493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189493 (E_RNA) where: Base-Base interactions energy: -36.461 where: short stacking energy: -36.461 Base-Backbone interact. energy: 0.513 local terms energy: -66.241655 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -92.339399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.339399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.339399 (E_RNA) where: Base-Base interactions energy: -37.410 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.061 local terms energy: -54.868483 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -91.874370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.874370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.874370 (E_RNA) where: Base-Base interactions energy: -28.523 where: short stacking energy: -27.363 Base-Backbone interact. energy: -1.359 local terms energy: -61.992705 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -81.456033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.456033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.456033 (E_RNA) where: Base-Base interactions energy: -28.152 where: short stacking energy: -28.152 Base-Backbone interact. energy: 0.066 local terms energy: -53.370390 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -0.382 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -71.326908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.326908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.326908 (E_RNA) where: Base-Base interactions energy: -26.620 where: short stacking energy: -25.556 Base-Backbone interact. energy: 0.022 local terms energy: -44.728484 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -77.088561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.088561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.088561 (E_RNA) where: Base-Base interactions energy: -23.423 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.021 local terms energy: -53.644221 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -119.569323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.569323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.569323 (E_RNA) where: Base-Base interactions energy: -46.567 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.059 local terms energy: -72.943932 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -113.674768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.674768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.674768 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.537 local terms energy: -72.152898 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -6.666 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -104.561060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.561060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.561060 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.115 local terms energy: -68.456034 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -7.504 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -93.722483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.722483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722483 (E_RNA) where: Base-Base interactions energy: -33.094 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.084 local terms energy: -60.544362 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -105.202196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.202196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.202196 (E_RNA) where: Base-Base interactions energy: -39.709 where: short stacking energy: -39.709 Base-Backbone interact. energy: -0.117 local terms energy: -65.376220 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -92.627764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.627764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.627764 (E_RNA) where: Base-Base interactions energy: -27.739 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.008 local terms energy: -64.880989 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -83.243554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.243554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.243554 (E_RNA) where: Base-Base interactions energy: -30.105 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.287 local terms energy: -52.851408 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -4.450 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -87.590652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.590652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.590652 (E_RNA) where: Base-Base interactions energy: -27.074 where: short stacking energy: -27.074 Base-Backbone interact. energy: -0.011 local terms energy: -60.505661 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: 0.331 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -75.572587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.572587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.572587 (E_RNA) where: Base-Base interactions energy: -20.878 where: short stacking energy: -20.702 Base-Backbone interact. energy: 0.360 local terms energy: -55.054354 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -71.530352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.530352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.530352 (E_RNA) where: Base-Base interactions energy: -25.105 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.048 local terms energy: -46.376508 where: bonds (distance) C4'-P energy: -5.873 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -115.549251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.549251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.549251 (E_RNA) where: Base-Base interactions energy: -42.115 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.047 local terms energy: -73.387208 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -116.596063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596063 (E_RNA) where: Base-Base interactions energy: -39.833 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.035 local terms energy: -76.727758 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -105.466964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.466964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.466964 (E_RNA) where: Base-Base interactions energy: -35.912 where: short stacking energy: -35.946 Base-Backbone interact. energy: 0.279 local terms energy: -69.833493 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -11.991 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -94.626191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.626191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.626191 (E_RNA) where: Base-Base interactions energy: -38.190 where: short stacking energy: -36.937 Base-Backbone interact. energy: 0.196 local terms energy: -56.632307 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -90.305225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.305225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.305225 (E_RNA) where: Base-Base interactions energy: -34.561 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.212 local terms energy: -55.532650 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -88.693276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.693276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.693276 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -36.412 Base-Backbone interact. energy: -0.217 local terms energy: -52.265887 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -87.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.641231 (E_RNA) where: Base-Base interactions energy: -27.803 where: short stacking energy: -27.803 Base-Backbone interact. energy: -0.271 local terms energy: -59.566817 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -4.760 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: 222 Temperature: 1.250000 Total energy: -78.334379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.334379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.334379 (E_RNA) where: Base-Base interactions energy: -23.105 where: short stacking energy: -23.127 Base-Backbone interact. energy: -0.091 local terms energy: -55.138063 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -72.358176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.358176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.358176 (E_RNA) where: Base-Base interactions energy: -22.007 where: short stacking energy: -20.324 Base-Backbone interact. energy: -0.031 local terms energy: -50.320211 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: 1.072 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -74.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.951552 (E_RNA) where: Base-Base interactions energy: -16.733 where: short stacking energy: -16.718 Base-Backbone interact. energy: -0.002 local terms energy: -58.215801 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -3.534 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -116.923718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.923718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.923718 (E_RNA) where: Base-Base interactions energy: -38.628 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.109 local terms energy: -78.186235 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -126.364052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.364052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.364052 (E_RNA) where: Base-Base interactions energy: -52.335 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.020 local terms energy: -74.008941 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -109.139905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.139905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.139905 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.010 local terms energy: -69.884627 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -94.540058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540058 (E_RNA) where: Base-Base interactions energy: -33.442 where: short stacking energy: -33.442 Base-Backbone interact. energy: -0.092 local terms energy: -61.005764 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -8.939 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -85.908780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.908780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.908780 (E_RNA) where: Base-Base interactions energy: -23.799 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.505 local terms energy: -61.604420 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -1.292 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -90.278212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.278212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.278212 (E_RNA) where: Base-Base interactions energy: -29.773 where: short stacking energy: -29.569 Base-Backbone interact. energy: -0.217 local terms energy: -60.288222 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -86.142981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142981 (E_RNA) where: Base-Base interactions energy: -31.703 where: short stacking energy: -30.827 Base-Backbone interact. energy: -0.211 local terms energy: -54.228336 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -0.913 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: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -75.835330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.835330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.835330 (E_RNA) where: Base-Base interactions energy: -20.917 where: short stacking energy: -20.411 Base-Backbone interact. energy: 0.272 local terms energy: -55.190725 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -8.698 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -94.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.108873 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -37.698 Base-Backbone interact. energy: -0.014 local terms energy: -56.397364 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -6.145 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -73.219374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.219374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.219374 (E_RNA) where: Base-Base interactions energy: -25.506 where: short stacking energy: -25.506 Base-Backbone interact. energy: -0.150 local terms energy: -47.563696 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -128.196474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.196474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.196474 (E_RNA) where: Base-Base interactions energy: -54.166 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.019 local terms energy: -74.011672 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -118.645412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.645412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.645412 (E_RNA) where: Base-Base interactions energy: -48.389 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.071 local terms energy: -70.186081 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -7.922 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -94.682353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.682353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.682353 (E_RNA) where: Base-Base interactions energy: -25.204 where: short stacking energy: -25.204 Base-Backbone interact. energy: -0.145 local terms energy: -69.333728 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -7.394 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -100.573019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.573019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.573019 (E_RNA) where: Base-Base interactions energy: -41.962 where: short stacking energy: -37.626 Base-Backbone interact. energy: -0.147 local terms energy: -58.463966 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -6.607 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -94.251222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.251222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.251222 (E_RNA) where: Base-Base interactions energy: -32.895 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.151 local terms energy: -61.204723 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -1.203 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: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -99.615561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.615561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.615561 (E_RNA) where: Base-Base interactions energy: -40.123 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.510 local terms energy: -58.982230 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -80.226943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.226943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.226943 (E_RNA) where: Base-Base interactions energy: -26.550 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.356 local terms energy: -53.321222 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -1.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -70.287691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.287691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.287691 (E_RNA) where: Base-Base interactions energy: -20.191 where: short stacking energy: -16.152 Base-Backbone interact. energy: -0.235 local terms energy: -49.861220 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -0.477 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -74.466182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.466182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.466182 (E_RNA) where: Base-Base interactions energy: -18.503 where: short stacking energy: -17.013 Base-Backbone interact. energy: 0.354 local terms energy: -56.317384 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -66.749222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.749222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.749222 (E_RNA) where: Base-Base interactions energy: -13.410 where: short stacking energy: -13.410 Base-Backbone interact. energy: -0.044 local terms energy: -53.294820 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: 1.220 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: 225 Temperature: 0.900000 Total energy: -136.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.235533 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.091 local terms energy: -80.549240 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -16.289 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -120.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.536037 (E_RNA) where: Base-Base interactions energy: -48.076 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.024 local terms energy: -72.435164 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -118.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.796379 (E_RNA) where: Base-Base interactions energy: -45.772 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.030 local terms energy: -72.994448 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -105.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.798451 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -35.457 Base-Backbone interact. energy: -0.078 local terms energy: -69.273019 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -100.607620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.607620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.607620 (E_RNA) where: Base-Base interactions energy: -42.493 where: short stacking energy: -38.969 Base-Backbone interact. energy: -0.070 local terms energy: -58.044256 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -4.024 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: 225 Temperature: 1.150000 Total energy: -78.366943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.366943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.366943 (E_RNA) where: Base-Base interactions energy: -26.033 where: short stacking energy: -26.033 Base-Backbone interact. energy: -0.334 local terms energy: -51.999772 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: 3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -82.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.073513 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -29.249 Base-Backbone interact. energy: -0.106 local terms energy: -52.618221 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -77.286069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.286069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.286069 (E_RNA) where: Base-Base interactions energy: -31.149 where: short stacking energy: -28.828 Base-Backbone interact. energy: 0.396 local terms energy: -46.533260 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -8.314 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -69.660476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.660476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.660476 (E_RNA) where: Base-Base interactions energy: -18.924 where: short stacking energy: -18.924 Base-Backbone interact. energy: -0.074 local terms energy: -50.662391 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 2.760 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -76.892882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.892882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.892882 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.138 local terms energy: -44.231160 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -4.469 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -117.959856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.959856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.959856 (E_RNA) where: Base-Base interactions energy: -36.059 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.591 local terms energy: -81.309821 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -14.928 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -117.919508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.919508 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.192 local terms energy: -67.595959 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -106.190872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.190872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.190872 (E_RNA) where: Base-Base interactions energy: -42.275 where: short stacking energy: -42.275 Base-Backbone interact. energy: -1.197 local terms energy: -62.719005 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -105.414321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.414321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414321 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -38.580 Base-Backbone interact. energy: -0.111 local terms energy: -65.958307 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -90.244401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.244401 (E_RNA) where: Base-Base interactions energy: -27.892 where: short stacking energy: -27.892 Base-Backbone interact. energy: -0.224 local terms energy: -62.127784 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -89.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.669003 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -34.393 Base-Backbone interact. energy: 0.226 local terms energy: -55.501599 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -91.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.589214 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -27.566 Base-Backbone interact. energy: -0.132 local terms energy: -63.004408 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -77.591711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.591711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.591711 (E_RNA) where: Base-Base interactions energy: -24.885 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.069 local terms energy: -52.637156 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -1.843 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -77.978318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.978318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.978318 (E_RNA) where: Base-Base interactions energy: -22.055 where: short stacking energy: -22.055 Base-Backbone interact. energy: -0.794 local terms energy: -55.129155 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.273 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: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -70.436058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.436058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.436058 (E_RNA) where: Base-Base interactions energy: -24.793 where: short stacking energy: -22.488 Base-Backbone interact. energy: -0.386 local terms energy: -45.256907 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -8.825 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: 3.537 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -139.206041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.206041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.206041 (E_RNA) where: Base-Base interactions energy: -58.447 where: short stacking energy: -54.758 Base-Backbone interact. energy: 1.337 local terms energy: -82.096123 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -14.421 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -113.558561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.558561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.558561 (E_RNA) where: Base-Base interactions energy: -40.604 where: short stacking energy: -40.604 Base-Backbone interact. energy: -0.040 local terms energy: -72.914173 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -8.950 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -117.399753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399753 (E_RNA) where: Base-Base interactions energy: -46.690 where: short stacking energy: -43.664 Base-Backbone interact. energy: 0.333 local terms energy: -71.043171 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -104.280400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.280400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.280400 (E_RNA) where: Base-Base interactions energy: -34.320 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.093 local terms energy: -69.867923 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -98.800956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.800956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.800956 (E_RNA) where: Base-Base interactions energy: -32.119 where: short stacking energy: -32.119 Base-Backbone interact. energy: -0.187 local terms energy: -66.495790 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -5.361 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -83.427315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.427315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.427315 (E_RNA) where: Base-Base interactions energy: -24.162 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.404 local terms energy: -58.860726 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -11.051 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -82.124876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.124876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.124876 (E_RNA) where: Base-Base interactions energy: -25.750 where: short stacking energy: -23.876 Base-Backbone interact. energy: -0.257 local terms energy: -56.118160 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -73.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.461083 (E_RNA) where: Base-Base interactions energy: -13.237 where: short stacking energy: -12.520 Base-Backbone interact. energy: -0.767 local terms energy: -59.457151 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -73.651230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.651230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.651230 (E_RNA) where: Base-Base interactions energy: -19.800 where: short stacking energy: -20.708 Base-Backbone interact. energy: -0.183 local terms energy: -53.667740 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -5.800 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -68.543997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.543997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.543997 (E_RNA) where: Base-Base interactions energy: -18.476 where: short stacking energy: -18.476 Base-Backbone interact. energy: -1.744 local terms energy: -48.324054 where: bonds (distance) C4'-P energy: -9.492 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -12.370 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -124.648137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.648137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.648137 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.092 local terms energy: -70.659296 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -10.893 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -125.757086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.757086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.757086 (E_RNA) where: Base-Base interactions energy: -46.100 where: short stacking energy: -46.100 Base-Backbone interact. energy: -0.048 local terms energy: -79.609122 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -107.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.875043 (E_RNA) where: Base-Base interactions energy: -42.292 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.282 local terms energy: -65.300492 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -11.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -94.468146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.468146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.468146 (E_RNA) where: Base-Base interactions energy: -34.038 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.816 local terms energy: -59.614094 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -91.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605487 (E_RNA) where: Base-Base interactions energy: -28.759 where: short stacking energy: -25.046 Base-Backbone interact. energy: 0.050 local terms energy: -62.896584 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -84.641550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641550 (E_RNA) where: Base-Base interactions energy: -26.610 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.147 local terms energy: -57.884644 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -78.187630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.187630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.187630 (E_RNA) where: Base-Base interactions energy: -23.295 where: short stacking energy: -23.249 Base-Backbone interact. energy: -1.078 local terms energy: -53.814076 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -77.359088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.359088 (E_RNA) where: Base-Base interactions energy: -21.051 where: short stacking energy: -22.117 Base-Backbone interact. energy: 0.689 local terms energy: -56.997402 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -73.062827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.062827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.062827 (E_RNA) where: Base-Base interactions energy: -22.941 where: short stacking energy: -22.941 Base-Backbone interact. energy: -1.856 local terms energy: -48.266048 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -69.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.508953 (E_RNA) where: Base-Base interactions energy: -25.187 where: short stacking energy: -25.187 Base-Backbone interact. energy: 0.825 local terms energy: -45.147259 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -5.997 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -123.607977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.607977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.607977 (E_RNA) where: Base-Base interactions energy: -51.922 where: short stacking energy: -51.922 Base-Backbone interact. energy: -0.050 local terms energy: -71.635660 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -9.940 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: 229 Temperature: 0.950000 Total energy: -115.863401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.863401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.863401 (E_RNA) where: Base-Base interactions energy: -43.772 where: short stacking energy: -43.772 Base-Backbone interact. energy: -0.174 local terms energy: -71.917048 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -109.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385297 (E_RNA) where: Base-Base interactions energy: -43.848 where: short stacking energy: -42.417 Base-Backbone interact. energy: -0.246 local terms energy: -65.291172 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -98.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.687514 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -41.427 Base-Backbone interact. energy: -0.129 local terms energy: -55.829806 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -85.789104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.789104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.789104 (E_RNA) where: Base-Base interactions energy: -23.809 where: short stacking energy: -21.133 Base-Backbone interact. energy: -0.423 local terms energy: -61.557611 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -2.402 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -86.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.731372 (E_RNA) where: Base-Base interactions energy: -27.429 where: short stacking energy: -27.429 Base-Backbone interact. energy: -0.236 local terms energy: -59.066475 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: 0.940 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: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -90.164805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.164805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.164805 (E_RNA) where: Base-Base interactions energy: -28.841 where: short stacking energy: -29.110 Base-Backbone interact. energy: -0.262 local terms energy: -61.062363 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -80.887357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.887357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.887357 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.317 local terms energy: -50.167576 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -69.210942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.210942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.210942 (E_RNA) where: Base-Base interactions energy: -11.222 where: short stacking energy: -11.722 Base-Backbone interact. energy: -0.600 local terms energy: -57.388610 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -2.375 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: 229 Temperature: 1.350000 Total energy: -66.904491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.904491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.904491 (E_RNA) where: Base-Base interactions energy: -15.012 where: short stacking energy: -13.721 Base-Backbone interact. energy: -0.119 local terms energy: -51.774231 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 0.950 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -131.239387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.239387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.239387 (E_RNA) where: Base-Base interactions energy: -58.074 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.127 local terms energy: -73.038765 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -112.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.220921 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.203 local terms energy: -71.907063 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -101.076844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076844 (E_RNA) where: Base-Base interactions energy: -37.345 where: short stacking energy: -37.345 Base-Backbone interact. energy: -0.012 local terms energy: -63.719588 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -8.627 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -105.791644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.791644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.791644 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.169 local terms energy: -59.329720 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -6.888 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: 230 Temperature: 1.100000 Total energy: -89.972198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.972198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.972198 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.631 local terms energy: -58.283295 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -86.576909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.576909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.576909 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -28.264 Base-Backbone interact. energy: -0.073 local terms energy: -58.239848 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -1.393 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -85.703844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.703844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.703844 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -31.848 Base-Backbone interact. energy: -0.121 local terms energy: -52.562256 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -78.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.928632 (E_RNA) where: Base-Base interactions energy: -21.884 where: short stacking energy: -22.146 Base-Backbone interact. energy: -0.169 local terms energy: -56.875429 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -79.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.881067 (E_RNA) where: Base-Base interactions energy: -29.562 where: short stacking energy: -29.562 Base-Backbone interact. energy: 0.477 local terms energy: -50.796099 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -2.148 tors. eta vs tors. theta energy: -8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -67.021459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.021459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.021459 (E_RNA) where: Base-Base interactions energy: -17.257 where: short stacking energy: -16.158 Base-Backbone interact. energy: -0.270 local terms energy: -49.494018 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: 0.759 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -123.376695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.376695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.376695 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -45.571 Base-Backbone interact. energy: -0.187 local terms energy: -77.619044 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -12.693 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -112.156395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.156395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156395 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -43.536 Base-Backbone interact. energy: -0.153 local terms energy: -67.597891 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -109.274727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.274727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.274727 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -41.070 Base-Backbone interact. energy: -0.066 local terms energy: -68.138513 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -8.080 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -98.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.788689 (E_RNA) where: Base-Base interactions energy: -28.311 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.184 local terms energy: -70.293794 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.035 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -93.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.998419 (E_RNA) where: Base-Base interactions energy: -27.434 where: short stacking energy: -24.445 Base-Backbone interact. energy: -0.287 local terms energy: -66.277754 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -10.650 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: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -82.207969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.207969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.207969 (E_RNA) where: Base-Base interactions energy: -27.225 where: short stacking energy: -23.989 Base-Backbone interact. energy: -0.063 local terms energy: -54.919190 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -75.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.790554 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.226 local terms energy: -46.687013 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -89.265805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.265805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.265805 (E_RNA) where: Base-Base interactions energy: -23.710 where: short stacking energy: -23.710 Base-Backbone interact. energy: -0.052 local terms energy: -65.503547 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -6.768 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -82.637985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.637985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.637985 (E_RNA) where: Base-Base interactions energy: -27.904 where: short stacking energy: -27.720 Base-Backbone interact. energy: -0.221 local terms energy: -54.512892 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -72.803715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.803715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.803715 (E_RNA) where: Base-Base interactions energy: -20.371 where: short stacking energy: -20.777 Base-Backbone interact. energy: -0.120 local terms energy: -52.312796 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -115.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.268453 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.255 local terms energy: -70.200427 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -10.723 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -109.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.536907 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.371 local terms energy: -72.383220 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -7.574 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -104.389568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.389568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.389568 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.414 local terms energy: -63.967570 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -101.876877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.876877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.876877 (E_RNA) where: Base-Base interactions energy: -29.662 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.047 local terms energy: -72.167623 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -10.021 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -96.828314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828314 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.011 local terms energy: -59.953251 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -2.497 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -106.524976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.524976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524976 (E_RNA) where: Base-Base interactions energy: -35.127 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.240 local terms energy: -71.158836 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -85.583386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.583386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.583386 (E_RNA) where: Base-Base interactions energy: -28.780 where: short stacking energy: -28.780 Base-Backbone interact. energy: -0.214 local terms energy: -56.589425 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -81.013662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.013662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.013662 (E_RNA) where: Base-Base interactions energy: -25.611 where: short stacking energy: -24.451 Base-Backbone interact. energy: -0.079 local terms energy: -55.323470 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: 0.927 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -89.007966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.007966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.007966 (E_RNA) where: Base-Base interactions energy: -27.249 where: short stacking energy: -27.249 Base-Backbone interact. energy: -0.068 local terms energy: -61.691581 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -73.033167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.033167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.033167 (E_RNA) where: Base-Base interactions energy: -16.060 where: short stacking energy: -16.060 Base-Backbone interact. energy: -0.067 local terms energy: -56.906945 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -1.573 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -113.943063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943063 (E_RNA) where: Base-Base interactions energy: -50.962 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.176 local terms energy: -62.805199 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -8.721 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: 233 Temperature: 0.950000 Total energy: -125.390150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.390150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.390150 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.053 local terms energy: -82.929329 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -15.940 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -116.514640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514640 (E_RNA) where: Base-Base interactions energy: -45.837 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.022 local terms energy: -70.656215 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -106.947571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947571 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.142 local terms energy: -66.861309 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -89.557630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.557630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.557630 (E_RNA) where: Base-Base interactions energy: -28.023 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.113 local terms energy: -61.421676 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -92.096558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.096558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.096558 (E_RNA) where: Base-Base interactions energy: -29.481 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.031 local terms energy: -62.583917 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -6.964 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: 233 Temperature: 1.200000 Total energy: -78.670128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.670128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.670128 (E_RNA) where: Base-Base interactions energy: -24.823 where: short stacking energy: -24.823 Base-Backbone interact. energy: -0.228 local terms energy: -53.619160 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -78.212482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.212482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.212482 (E_RNA) where: Base-Base interactions energy: -23.769 where: short stacking energy: -22.855 Base-Backbone interact. energy: -0.166 local terms energy: -54.278093 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -6.862 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -69.216868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.216868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.216868 (E_RNA) where: Base-Base interactions energy: -19.562 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.477 local terms energy: -49.178054 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -67.855809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.855809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.855809 (E_RNA) where: Base-Base interactions energy: -16.928 where: short stacking energy: -15.568 Base-Backbone interact. energy: -0.344 local terms energy: -50.583705 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -123.007134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.007134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.007134 (E_RNA) where: Base-Base interactions energy: -48.373 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.184 local terms energy: -74.450096 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -133.845863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845863 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.000 local terms energy: -77.353980 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -109.091967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.091967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.091967 (E_RNA) where: Base-Base interactions energy: -37.457 where: short stacking energy: -37.457 Base-Backbone interact. energy: -0.514 local terms energy: -71.121417 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -99.256146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256146 (E_RNA) where: Base-Base interactions energy: -31.858 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.036 local terms energy: -67.362586 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -98.231571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231571 (E_RNA) where: Base-Base interactions energy: -34.228 where: short stacking energy: -34.228 Base-Backbone interact. energy: 0.072 local terms energy: -64.075222 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -92.768438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.768438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.768438 (E_RNA) where: Base-Base interactions energy: -34.646 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.004 local terms energy: -58.118022 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -6.180 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -83.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.652451 (E_RNA) where: Base-Base interactions energy: -22.451 where: short stacking energy: -21.307 Base-Backbone interact. energy: -0.151 local terms energy: -61.050913 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -2.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -83.573791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.573791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.573791 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.128 local terms energy: -46.080575 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -77.633584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.633584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.633584 (E_RNA) where: Base-Base interactions energy: -26.537 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.180 local terms energy: -50.916265 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -3.988 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -72.631167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.631167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.631167 (E_RNA) where: Base-Base interactions energy: -18.564 where: short stacking energy: -18.564 Base-Backbone interact. energy: -0.411 local terms energy: -53.655762 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -5.458 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -119.992281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.992281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.992281 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.773 local terms energy: -69.706620 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -99.677698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.677698 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.324 local terms energy: -68.733285 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -10.251 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -117.366803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.366803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.366803 (E_RNA) where: Base-Base interactions energy: -46.550 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.135 local terms energy: -70.681855 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -102.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.378597 (E_RNA) where: Base-Base interactions energy: -43.931 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.079 local terms energy: -58.369287 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -5.291 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -108.670003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.670003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.670003 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.173 local terms energy: -62.601719 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -9.631 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -87.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.581433 (E_RNA) where: Base-Base interactions energy: -19.884 where: short stacking energy: -19.884 Base-Backbone interact. energy: 0.577 local terms energy: -68.273619 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -88.778346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.778346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.778346 (E_RNA) where: Base-Base interactions energy: -29.021 where: short stacking energy: -29.021 Base-Backbone interact. energy: -1.039 local terms energy: -58.718716 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -3.153 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -79.358007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.358007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.358007 (E_RNA) where: Base-Base interactions energy: -25.720 where: short stacking energy: -25.720 Base-Backbone interact. energy: -0.053 local terms energy: -53.584625 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -89.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.072143 (E_RNA) where: Base-Base interactions energy: -31.235 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.034 local terms energy: -57.802968 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -11.678 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -68.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.014618 (E_RNA) where: Base-Base interactions energy: -19.768 where: short stacking energy: -16.515 Base-Backbone interact. energy: -0.382 local terms energy: -47.864290 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: 5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -118.726828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.726828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.726828 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -45.332 Base-Backbone interact. energy: -0.214 local terms energy: -73.083908 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -9.298 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -116.858488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858488 (E_RNA) where: Base-Base interactions energy: -48.944 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.081 local terms energy: -67.834230 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -115.097700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097700 (E_RNA) where: Base-Base interactions energy: -47.281 where: short stacking energy: -46.477 Base-Backbone interact. energy: -0.169 local terms energy: -67.648529 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -107.516645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.516645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.516645 (E_RNA) where: Base-Base interactions energy: -43.847 where: short stacking energy: -42.892 Base-Backbone interact. energy: -0.284 local terms energy: -63.385601 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -8.677 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -96.567456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.567456 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -36.334 Base-Backbone interact. energy: 0.039 local terms energy: -60.121434 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -89.342952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.342952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.342952 (E_RNA) where: Base-Base interactions energy: -28.473 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.107 local terms energy: -60.762755 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -86.230160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.230160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.230160 (E_RNA) where: Base-Base interactions energy: -28.557 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.355 local terms energy: -57.317579 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -80.193154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.193154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.193154 (E_RNA) where: Base-Base interactions energy: -26.826 where: short stacking energy: -23.515 Base-Backbone interact. energy: -0.023 local terms energy: -53.343940 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -72.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.949045 (E_RNA) where: Base-Base interactions energy: -18.779 where: short stacking energy: -18.779 Base-Backbone interact. energy: -0.695 local terms energy: -53.475390 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -76.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.873363 (E_RNA) where: Base-Base interactions energy: -22.936 where: short stacking energy: -23.136 Base-Backbone interact. energy: -0.381 local terms energy: -53.555955 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -129.485076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.485076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.485076 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.004 local terms energy: -78.697126 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -16.627 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -112.536580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.536580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.536580 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.050 local terms energy: -69.313962 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -8.101 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -108.489114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.489114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.489114 (E_RNA) where: Base-Base interactions energy: -47.549 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.196 local terms energy: -60.744258 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -5.884 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -11.624 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -103.671008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.671008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.671008 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -39.363 Base-Backbone interact. energy: 0.336 local terms energy: -64.244379 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -98.011485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.011485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.011485 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.029 local terms energy: -63.483136 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -88.353109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353109 (E_RNA) where: Base-Base interactions energy: -30.766 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.002 local terms energy: -57.585094 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -3.568 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -76.665511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.665511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.665511 (E_RNA) where: Base-Base interactions energy: -19.388 where: short stacking energy: -19.388 Base-Backbone interact. energy: -0.141 local terms energy: -57.136350 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -82.971047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.971047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.971047 (E_RNA) where: Base-Base interactions energy: -26.908 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.033 local terms energy: -56.029763 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -5.578 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -76.489430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.489430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.489430 (E_RNA) where: Base-Base interactions energy: -24.917 where: short stacking energy: -22.313 Base-Backbone interact. energy: -0.161 local terms energy: -51.411611 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -70.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.746049 (E_RNA) where: Base-Base interactions energy: -19.773 where: short stacking energy: -16.703 Base-Backbone interact. energy: 0.485 local terms energy: -51.457567 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: 1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -116.284254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.284254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.284254 (E_RNA) where: Base-Base interactions energy: -45.500 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.138 local terms energy: -70.647063 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -122.322786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.322786 (E_RNA) where: Base-Base interactions energy: -47.267 where: short stacking energy: -43.656 Base-Backbone interact. energy: 0.307 local terms energy: -75.362518 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -12.425 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -107.484845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484845 (E_RNA) where: Base-Base interactions energy: -40.240 where: short stacking energy: -40.240 Base-Backbone interact. energy: -0.023 local terms energy: -67.221565 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -96.590903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.590903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.590903 (E_RNA) where: Base-Base interactions energy: -39.990 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.385 local terms energy: -56.215439 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -5.650 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: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -82.762609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.762609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.762609 (E_RNA) where: Base-Base interactions energy: -24.362 where: short stacking energy: -23.251 Base-Backbone interact. energy: -1.204 local terms energy: -57.196743 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -77.796571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.796571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.796571 (E_RNA) where: Base-Base interactions energy: -29.363 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.264 local terms energy: -48.169213 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -87.769452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.769452 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -33.621 Base-Backbone interact. energy: -0.168 local terms energy: -54.437625 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -4.815 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -78.262539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.262539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.262539 (E_RNA) where: Base-Base interactions energy: -25.625 where: short stacking energy: -25.625 Base-Backbone interact. energy: 0.752 local terms energy: -53.390196 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -4.395 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -71.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.118200 (E_RNA) where: Base-Base interactions energy: -19.555 where: short stacking energy: -18.200 Base-Backbone interact. energy: -0.240 local terms energy: -51.323015 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -71.685671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.685671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.685671 (E_RNA) where: Base-Base interactions energy: -19.248 where: short stacking energy: -19.248 Base-Backbone interact. energy: -1.241 local terms energy: -51.196818 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -10.176 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -137.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.397477 (E_RNA) where: Base-Base interactions energy: -60.467 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.086 local terms energy: -76.844217 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -143.155421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.155421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.155421 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -60.156 Base-Backbone interact. energy: -0.001 local terms energy: -82.999088 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -99.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428627 (E_RNA) where: Base-Base interactions energy: -32.450 where: short stacking energy: -32.450 Base-Backbone interact. energy: -0.210 local terms energy: -66.768747 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -2.997 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -105.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.248863 (E_RNA) where: Base-Base interactions energy: -37.347 where: short stacking energy: -35.803 Base-Backbone interact. energy: 0.610 local terms energy: -68.512438 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -90.080433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.080433 (E_RNA) where: Base-Base interactions energy: -31.073 where: short stacking energy: -31.073 Base-Backbone interact. energy: -0.589 local terms energy: -58.418386 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -83.119666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119666 (E_RNA) where: Base-Base interactions energy: -28.376 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.237 local terms energy: -54.507212 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: 1.311 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -83.088070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.088070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.088070 (E_RNA) where: Base-Base interactions energy: -29.151 where: short stacking energy: -29.151 Base-Backbone interact. energy: -0.281 local terms energy: -53.656802 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -2.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -85.965091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.965091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.965091 (E_RNA) where: Base-Base interactions energy: -29.617 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.076 local terms energy: -56.272509 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -5.245 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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -74.032994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.032994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.032994 (E_RNA) where: Base-Base interactions energy: -19.865 where: short stacking energy: -19.865 Base-Backbone interact. energy: -1.092 local terms energy: -53.076132 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -4.872 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -63.491893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.491893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.491893 (E_RNA) where: Base-Base interactions energy: -14.946 where: short stacking energy: -14.946 Base-Backbone interact. energy: -0.334 local terms energy: -48.212254 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 2.511 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -123.023211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.023211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.023211 (E_RNA) where: Base-Base interactions energy: -47.786 where: short stacking energy: -47.786 Base-Backbone interact. energy: -0.053 local terms energy: -75.184896 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -14.438 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -104.071571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071571 (E_RNA) where: Base-Base interactions energy: -34.338 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.030 local terms energy: -69.703618 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -101.607161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.607161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.607161 (E_RNA) where: Base-Base interactions energy: -33.384 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.124 local terms energy: -68.098368 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -4.235 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -101.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.428371 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.198 local terms energy: -65.406659 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -91.076113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.076113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.076113 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -33.116 Base-Backbone interact. energy: 0.478 local terms energy: -54.691910 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.915 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -88.918252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.918252 (E_RNA) where: Base-Base interactions energy: -30.931 where: short stacking energy: -30.931 Base-Backbone interact. energy: -0.018 local terms energy: -57.969351 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -79.166018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.166018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.166018 (E_RNA) where: Base-Base interactions energy: -21.773 where: short stacking energy: -21.584 Base-Backbone interact. energy: -0.154 local terms energy: -57.238126 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -73.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.860940 (E_RNA) where: Base-Base interactions energy: -23.009 where: short stacking energy: -23.009 Base-Backbone interact. energy: -0.107 local terms energy: -50.744964 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -76.306186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.306186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.306186 (E_RNA) where: Base-Base interactions energy: -26.053 where: short stacking energy: -26.053 Base-Backbone interact. energy: 0.421 local terms energy: -50.674478 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -76.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.239471 (E_RNA) where: Base-Base interactions energy: -20.527 where: short stacking energy: -19.812 Base-Backbone interact. energy: -0.875 local terms energy: -54.837854 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -2.862 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -129.950989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.950989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.950989 (E_RNA) where: Base-Base interactions energy: -51.586 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.002 local terms energy: -78.362829 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -16.692 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -114.386635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.386635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.386635 (E_RNA) where: Base-Base interactions energy: -43.752 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.642 local terms energy: -69.992278 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -10.124 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -117.154125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154125 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.014 local terms energy: -77.077031 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -90.747463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.747463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.747463 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -34.279 Base-Backbone interact. energy: 0.150 local terms energy: -56.618321 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -5.978 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -94.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.226052 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -30.984 Base-Backbone interact. energy: -0.200 local terms energy: -62.540616 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: 0.622 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -86.457652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.457652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.457652 (E_RNA) where: Base-Base interactions energy: -26.180 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.135 local terms energy: -60.142893 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -82.998339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.998339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.998339 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -30.993 Base-Backbone interact. energy: -0.118 local terms energy: -50.672130 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -77.330845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.330845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.330845 (E_RNA) where: Base-Base interactions energy: -17.932 where: short stacking energy: -17.531 Base-Backbone interact. energy: 0.114 local terms energy: -59.512343 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.250 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -76.564845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.564845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.564845 (E_RNA) where: Base-Base interactions energy: -23.416 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.602 local terms energy: -52.546444 where: bonds (distance) C4'-P energy: -8.801 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -4.965 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -73.264928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.264928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.264928 (E_RNA) where: Base-Base interactions energy: -30.921 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.144 local terms energy: -42.199585 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -8.977 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -2.084 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -116.442858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.442858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.442858 (E_RNA) where: Base-Base interactions energy: -51.272 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.405 local terms energy: -64.766314 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -123.321802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.321802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.321802 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.050 local terms energy: -77.321956 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -16.775 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -116.510012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.510012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.510012 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.024 local terms energy: -74.397855 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -95.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244793 (E_RNA) where: Base-Base interactions energy: -26.996 where: short stacking energy: -24.923 Base-Backbone interact. energy: 1.222 local terms energy: -69.471074 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.514 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: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -94.105761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.105761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105761 (E_RNA) where: Base-Base interactions energy: -29.066 where: short stacking energy: -29.066 Base-Backbone interact. energy: -0.463 local terms energy: -64.576719 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -88.860549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.860549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.860549 (E_RNA) where: Base-Base interactions energy: -31.084 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.275 local terms energy: -57.500868 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -83.635828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.635828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.635828 (E_RNA) where: Base-Base interactions energy: -23.249 where: short stacking energy: -23.249 Base-Backbone interact. energy: 0.353 local terms energy: -60.739648 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -5.552 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -78.960147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.960147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.960147 (E_RNA) where: Base-Base interactions energy: -23.752 where: short stacking energy: -23.752 Base-Backbone interact. energy: -0.172 local terms energy: -55.036599 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -5.940 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: 242 Temperature: 1.300000 Total energy: -78.640594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.640594 (E_RNA) where: Base-Base interactions energy: -25.151 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.215 local terms energy: -53.275160 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -2.800 tors. eta vs tors. theta energy: -3.215 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -85.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.491164 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -37.354 Base-Backbone interact. energy: 0.257 local terms energy: -47.774375 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -120.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.379649 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.035 local terms energy: -67.715279 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -112.515257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.515257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.515257 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -44.796 Base-Backbone interact. energy: 0.554 local terms energy: -65.316470 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -10.541 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -97.233726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.233726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.233726 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.097 local terms energy: -58.331709 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -102.989720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989720 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.013 local terms energy: -69.706212 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -8.221 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -100.327220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.327220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.327220 (E_RNA) where: Base-Base interactions energy: -26.020 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.153 local terms energy: -74.154949 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -8.730 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -89.055457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.055457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.055457 (E_RNA) where: Base-Base interactions energy: -28.373 where: short stacking energy: -28.373 Base-Backbone interact. energy: -1.131 local terms energy: -59.551235 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -86.610259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.610259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.610259 (E_RNA) where: Base-Base interactions energy: -20.708 where: short stacking energy: -20.179 Base-Backbone interact. energy: -0.074 local terms energy: -65.828100 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -88.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.702990 (E_RNA) where: Base-Base interactions energy: -37.479 where: short stacking energy: -37.623 Base-Backbone interact. energy: 0.535 local terms energy: -51.759409 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -4.059 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -80.605288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.605288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.605288 (E_RNA) where: Base-Base interactions energy: -27.245 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.043 local terms energy: -53.316872 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.641 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -71.869065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.869065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.869065 (E_RNA) where: Base-Base interactions energy: -19.627 where: short stacking energy: -19.627 Base-Backbone interact. energy: -0.182 local terms energy: -52.060236 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: 4.928 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -115.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.556871 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.048 local terms energy: -71.908075 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -110.066487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.066487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.066487 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.822 local terms energy: -71.202475 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -110.284665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.284665 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -39.706 Base-Backbone interact. energy: -0.349 local terms energy: -70.229321 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.299 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -98.062635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.062635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062635 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.274 local terms energy: -60.533983 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -5.720 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -105.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812524 (E_RNA) where: Base-Base interactions energy: -40.096 where: short stacking energy: -40.096 Base-Backbone interact. energy: -0.190 local terms energy: -65.526766 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -93.245379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.245379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.245379 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -30.816 Base-Backbone interact. energy: -0.940 local terms energy: -58.782940 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -88.649535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.649535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.649535 (E_RNA) where: Base-Base interactions energy: -24.139 where: short stacking energy: -24.139 Base-Backbone interact. energy: 1.443 local terms energy: -65.952986 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -79.506578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.506578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.506578 (E_RNA) where: Base-Base interactions energy: -25.146 where: short stacking energy: -24.114 Base-Backbone interact. energy: -0.060 local terms energy: -54.300171 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -72.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.256635 (E_RNA) where: Base-Base interactions energy: -22.528 where: short stacking energy: -22.528 Base-Backbone interact. energy: -0.134 local terms energy: -49.594383 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -1.185 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -70.429360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.429360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.429360 (E_RNA) where: Base-Base interactions energy: -17.147 where: short stacking energy: -17.120 Base-Backbone interact. energy: -0.416 local terms energy: -52.865943 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -10.275 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -133.403282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.403282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.403282 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.027 local terms energy: -75.026311 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -14.186 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: 245 Temperature: 0.950000 Total energy: -131.618368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.618368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.618368 (E_RNA) where: Base-Base interactions energy: -55.769 where: short stacking energy: -55.769 Base-Backbone interact. energy: -0.002 local terms energy: -75.847559 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -15.423 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -102.059050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.059050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.059050 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -36.172 Base-Backbone interact. energy: -0.210 local terms energy: -65.676638 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -97.774305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.774305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.774305 (E_RNA) where: Base-Base interactions energy: -35.378 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.053 local terms energy: -62.343765 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -96.023225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023225 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -28.260 Base-Backbone interact. energy: -0.881 local terms energy: -63.396916 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -8.590 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -88.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.815488 (E_RNA) where: Base-Base interactions energy: -27.088 where: short stacking energy: -26.256 Base-Backbone interact. energy: -0.105 local terms energy: -61.622889 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -1.749 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: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -78.484798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.484798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.484798 (E_RNA) where: Base-Base interactions energy: -25.451 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.260 local terms energy: -52.773386 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -89.599425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.599425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.599425 (E_RNA) where: Base-Base interactions energy: -33.499 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.029 local terms energy: -56.072223 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -5.833 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: 245 Temperature: 1.300000 Total energy: -71.049247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.049247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.049247 (E_RNA) where: Base-Base interactions energy: -21.542 where: short stacking energy: -21.542 Base-Backbone interact. energy: -0.311 local terms energy: -49.196841 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -4.068 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -72.767339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.767339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.767339 (E_RNA) where: Base-Base interactions energy: -21.439 where: short stacking energy: -22.039 Base-Backbone interact. energy: -0.362 local terms energy: -50.965975 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -128.091196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.091196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.091196 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.008 local terms energy: -77.440323 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -115.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.843611 (E_RNA) where: Base-Base interactions energy: -53.767 where: short stacking energy: -53.767 Base-Backbone interact. energy: 0.426 local terms energy: -62.502932 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -13.122 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -117.077380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.077380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.077380 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.638 local terms energy: -72.328743 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -8.366 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -90.770355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.770355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770355 (E_RNA) where: Base-Base interactions energy: -27.166 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.108 local terms energy: -63.495735 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -92.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.750052 (E_RNA) where: Base-Base interactions energy: -27.758 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.024 local terms energy: -64.968869 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -5.390 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -94.057920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.057920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.057920 (E_RNA) where: Base-Base interactions energy: -28.827 where: short stacking energy: -26.767 Base-Backbone interact. energy: 0.533 local terms energy: -65.764380 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -6.744 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -79.602050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.602050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.602050 (E_RNA) where: Base-Base interactions energy: -18.797 where: short stacking energy: -18.797 Base-Backbone interact. energy: -0.154 local terms energy: -60.650758 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -83.447068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.447068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.447068 (E_RNA) where: Base-Base interactions energy: -30.790 where: short stacking energy: -30.790 Base-Backbone interact. energy: -0.136 local terms energy: -52.520366 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -85.081395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081395 (E_RNA) where: Base-Base interactions energy: -27.747 where: short stacking energy: -27.747 Base-Backbone interact. energy: -0.149 local terms energy: -57.186103 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -1.824 tors. eta vs tors. theta energy: -8.233 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -70.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.934847 (E_RNA) where: Base-Base interactions energy: -12.331 where: short stacking energy: -12.331 Base-Backbone interact. energy: -0.141 local terms energy: -58.463228 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -125.034520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.034520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.034520 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -51.403 Base-Backbone interact. energy: -0.065 local terms energy: -73.565912 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -12.906 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -116.394130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.394130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.394130 (E_RNA) where: Base-Base interactions energy: -51.992 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.730 local terms energy: -63.672103 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -104.239141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239141 (E_RNA) where: Base-Base interactions energy: -40.142 where: short stacking energy: -38.087 Base-Backbone interact. energy: -0.127 local terms energy: -63.970267 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -101.669044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.669044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.669044 (E_RNA) where: Base-Base interactions energy: -39.466 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.195 local terms energy: -62.007564 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -4.546 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -98.232238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.232238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.232238 (E_RNA) where: Base-Base interactions energy: -31.935 where: short stacking energy: -31.935 Base-Backbone interact. energy: -0.024 local terms energy: -66.273062 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -8.139 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -89.846396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846396 (E_RNA) where: Base-Base interactions energy: -28.734 where: short stacking energy: -28.734 Base-Backbone interact. energy: -0.063 local terms energy: -61.049345 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -83.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395306 (E_RNA) where: Base-Base interactions energy: -23.700 where: short stacking energy: -23.645 Base-Backbone interact. energy: -0.058 local terms energy: -59.637515 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -83.296015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.296015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.296015 (E_RNA) where: Base-Base interactions energy: -26.875 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.883 local terms energy: -55.537392 where: bonds (distance) C4'-P energy: -7.187 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -69.249028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.249028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.249028 (E_RNA) where: Base-Base interactions energy: -17.445 where: short stacking energy: -17.622 Base-Backbone interact. energy: -0.125 local terms energy: -51.678485 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -65.183877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.183877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.183877 (E_RNA) where: Base-Base interactions energy: -21.574 where: short stacking energy: -20.053 Base-Backbone interact. energy: 0.968 local terms energy: -44.577788 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -124.139910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.139910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.139910 (E_RNA) where: Base-Base interactions energy: -48.465 where: short stacking energy: -48.465 Base-Backbone interact. energy: -0.058 local terms energy: -75.617311 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -11.918 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -124.497434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497434 (E_RNA) where: Base-Base interactions energy: -56.481 where: short stacking energy: -49.273 Base-Backbone interact. energy: 0.810 local terms energy: -68.826497 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -106.577753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.577753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.577753 (E_RNA) where: Base-Base interactions energy: -41.153 where: short stacking energy: -38.133 Base-Backbone interact. energy: -0.062 local terms energy: -65.362592 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -11.215 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -92.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.596689 (E_RNA) where: Base-Base interactions energy: -32.344 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.695 local terms energy: -59.557459 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -86.211319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.211319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.211319 (E_RNA) where: Base-Base interactions energy: -27.212 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.601 local terms energy: -58.397806 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -91.180103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.180103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.180103 (E_RNA) where: Base-Base interactions energy: -30.290 where: short stacking energy: -30.290 Base-Backbone interact. energy: -0.725 local terms energy: -60.165467 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.544 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: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -81.330420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.330420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.330420 (E_RNA) where: Base-Base interactions energy: -23.332 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.073 local terms energy: -57.925030 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -1.269 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -77.984283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.984283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.984283 (E_RNA) where: Base-Base interactions energy: -25.482 where: short stacking energy: -25.482 Base-Backbone interact. energy: -0.177 local terms energy: -52.325358 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -3.416 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: 248 Temperature: 1.300000 Total energy: -73.832477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.832477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.832477 (E_RNA) where: Base-Base interactions energy: -18.106 where: short stacking energy: -16.451 Base-Backbone interact. energy: -0.049 local terms energy: -55.677488 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -66.941530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.941530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.941530 (E_RNA) where: Base-Base interactions energy: -18.148 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.319 local terms energy: -48.474555 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -127.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.639748 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -47.353 Base-Backbone interact. energy: -0.046 local terms energy: -78.127205 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -116.144721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.144721 (E_RNA) where: Base-Base interactions energy: -45.871 where: short stacking energy: -43.855 Base-Backbone interact. energy: 0.188 local terms energy: -70.461919 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -12.501 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -97.954239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.954239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.954239 (E_RNA) where: Base-Base interactions energy: -41.918 where: short stacking energy: -41.199 Base-Backbone interact. energy: -0.189 local terms energy: -55.847550 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -3.087 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -105.221263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.221263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.221263 (E_RNA) where: Base-Base interactions energy: -40.665 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.119 local terms energy: -64.437290 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -94.748944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.748944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.748944 (E_RNA) where: Base-Base interactions energy: -31.214 where: short stacking energy: -31.579 Base-Backbone interact. energy: -0.049 local terms energy: -63.485720 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -80.691093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.691093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.691093 (E_RNA) where: Base-Base interactions energy: -19.416 where: short stacking energy: -19.276 Base-Backbone interact. energy: 1.228 local terms energy: -62.503361 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -89.479481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479481 (E_RNA) where: Base-Base interactions energy: -28.866 where: short stacking energy: -28.866 Base-Backbone interact. energy: -0.222 local terms energy: -60.391370 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -81.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.712609 (E_RNA) where: Base-Base interactions energy: -22.017 where: short stacking energy: -22.017 Base-Backbone interact. energy: -0.135 local terms energy: -59.560210 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -70.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.193928 (E_RNA) where: Base-Base interactions energy: -22.838 where: short stacking energy: -22.410 Base-Backbone interact. energy: 0.133 local terms energy: -47.489389 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -73.045253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.045253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.045253 (E_RNA) where: Base-Base interactions energy: -27.553 where: short stacking energy: -17.891 Base-Backbone interact. energy: -0.345 local terms energy: -45.146476 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -4.531 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -125.392984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.392984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.392984 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.000 local terms energy: -78.631376 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -122.743960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.743960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.743960 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.085 local terms energy: -75.112898 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -117.348004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.348004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.348004 (E_RNA) where: Base-Base interactions energy: -45.843 where: short stacking energy: -41.994 Base-Backbone interact. energy: -0.001 local terms energy: -71.503614 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -97.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.409341 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.102 local terms energy: -63.236598 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -10.327 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -90.901921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.901921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.901921 (E_RNA) where: Base-Base interactions energy: -29.761 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.193 local terms energy: -60.947937 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -94.654603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.654603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.654603 (E_RNA) where: Base-Base interactions energy: -33.054 where: short stacking energy: -31.374 Base-Backbone interact. energy: 0.946 local terms energy: -62.547104 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -6.233 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -77.862253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.862253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.862253 (E_RNA) where: Base-Base interactions energy: -23.615 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.151 local terms energy: -54.096297 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -80.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.209566 (E_RNA) where: Base-Base interactions energy: -31.185 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.140 local terms energy: -48.883958 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -78.728305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.728305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.728305 (E_RNA) where: Base-Base interactions energy: -15.825 where: short stacking energy: -15.825 Base-Backbone interact. energy: -0.107 local terms energy: -62.796420 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -6.705 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: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -78.296824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.296824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.296824 (E_RNA) where: Base-Base interactions energy: -27.224 where: short stacking energy: -27.224 Base-Backbone interact. energy: -0.156 local terms energy: -50.917194 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -124.237388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237388 (E_RNA) where: Base-Base interactions energy: -43.839 where: short stacking energy: -43.839 Base-Backbone interact. energy: 0.444 local terms energy: -80.842308 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -120.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.625333 (E_RNA) where: Base-Base interactions energy: -50.092 where: short stacking energy: -49.742 Base-Backbone interact. energy: 0.137 local terms energy: -70.669586 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -15.791 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -103.444043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.444043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.444043 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.185 local terms energy: -64.488495 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -3.739 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: 251 Temperature: 1.050000 Total energy: -102.728015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.728015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728015 (E_RNA) where: Base-Base interactions energy: -37.798 where: short stacking energy: -37.798 Base-Backbone interact. energy: -0.190 local terms energy: -64.740001 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -98.026327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.026327 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.088 local terms energy: -60.086197 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -7.585 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -84.478358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.478358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.478358 (E_RNA) where: Base-Base interactions energy: -23.649 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.008 local terms energy: -60.820921 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -5.819 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: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -82.711290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.711290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.711290 (E_RNA) where: Base-Base interactions energy: -27.675 where: short stacking energy: -27.675 Base-Backbone interact. energy: 0.106 local terms energy: -55.142338 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -4.445 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -76.580373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.580373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.580373 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -22.052 Base-Backbone interact. energy: -0.127 local terms energy: -50.935782 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -71.161928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.161928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.161928 (E_RNA) where: Base-Base interactions energy: -20.476 where: short stacking energy: -19.955 Base-Backbone interact. energy: 0.614 local terms energy: -51.300048 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -10.470 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -5.039 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -75.027880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.027880 (E_RNA) where: Base-Base interactions energy: -26.078 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.167 local terms energy: -48.782836 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -122.636094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.636094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.636094 (E_RNA) where: Base-Base interactions energy: -47.845 where: short stacking energy: -47.845 Base-Backbone interact. energy: -0.124 local terms energy: -74.667563 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -111.992619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.992619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.992619 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -36.837 Base-Backbone interact. energy: -0.104 local terms energy: -75.051900 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -13.648 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -106.203419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.203419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.203419 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -41.822 Base-Backbone interact. energy: -0.047 local terms energy: -64.334287 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -11.885 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -119.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702402 (E_RNA) where: Base-Base interactions energy: -48.032 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.100 local terms energy: -71.569870 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -99.428145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.428145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428145 (E_RNA) where: Base-Base interactions energy: -33.679 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.471 local terms energy: -65.277661 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -9.487 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -84.597990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.597990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.597990 (E_RNA) where: Base-Base interactions energy: -21.598 where: short stacking energy: -20.245 Base-Backbone interact. energy: -0.054 local terms energy: -62.946167 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -4.801 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -83.622179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.622179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.622179 (E_RNA) where: Base-Base interactions energy: -21.284 where: short stacking energy: -21.284 Base-Backbone interact. energy: -0.150 local terms energy: -62.187964 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -2.886 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -80.046500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.046500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.046500 (E_RNA) where: Base-Base interactions energy: -26.880 where: short stacking energy: -27.627 Base-Backbone interact. energy: -0.964 local terms energy: -52.203095 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -64.719662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.719662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.719662 (E_RNA) where: Base-Base interactions energy: -19.053 where: short stacking energy: -19.053 Base-Backbone interact. energy: 0.935 local terms energy: -46.601711 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -75.857245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.857245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.857245 (E_RNA) where: Base-Base interactions energy: -29.189 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.109 local terms energy: -46.559595 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -120.602711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.602711 (E_RNA) where: Base-Base interactions energy: -49.450 where: short stacking energy: -49.450 Base-Backbone interact. energy: 1.169 local terms energy: -72.321118 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -124.828991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.828991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.828991 (E_RNA) where: Base-Base interactions energy: -48.314 where: short stacking energy: -48.194 Base-Backbone interact. energy: -0.014 local terms energy: -76.501115 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -112.359722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.359722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.359722 (E_RNA) where: Base-Base interactions energy: -42.477 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.104 local terms energy: -69.778866 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -96.532582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.532582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.532582 (E_RNA) where: Base-Base interactions energy: -33.672 where: short stacking energy: -33.672 Base-Backbone interact. energy: 1.559 local terms energy: -64.419840 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -94.944531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.944531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.944531 (E_RNA) where: Base-Base interactions energy: -38.215 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.078 local terms energy: -56.651918 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -93.928737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.928737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.928737 (E_RNA) where: Base-Base interactions energy: -30.098 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.111 local terms energy: -63.719978 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -7.033 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -98.121333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.121333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.121333 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.192 local terms energy: -61.312586 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -78.161107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.161107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.161107 (E_RNA) where: Base-Base interactions energy: -24.026 where: short stacking energy: -20.580 Base-Backbone interact. energy: 0.176 local terms energy: -54.311433 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -71.440053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.440053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.440053 (E_RNA) where: Base-Base interactions energy: -20.400 where: short stacking energy: -20.400 Base-Backbone interact. energy: 0.393 local terms energy: -51.433282 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: 3.669 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -70.251254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.251254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.251254 (E_RNA) where: Base-Base interactions energy: -17.146 where: short stacking energy: -17.146 Base-Backbone interact. energy: -0.250 local terms energy: -52.854900 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -116.364780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.364780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.364780 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -48.351 Base-Backbone interact. energy: -0.411 local terms energy: -64.077798 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -107.748580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.748580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748580 (E_RNA) where: Base-Base interactions energy: -38.931 where: short stacking energy: -38.931 Base-Backbone interact. energy: -0.080 local terms energy: -68.738058 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -5.481 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: 254 Temperature: 1.000000 Total energy: -110.091943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.091943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.091943 (E_RNA) where: Base-Base interactions energy: -43.202 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.023 local terms energy: -66.867574 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -112.651645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.651645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.651645 (E_RNA) where: Base-Base interactions energy: -46.930 where: short stacking energy: -46.930 Base-Backbone interact. energy: -0.013 local terms energy: -65.708630 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -95.012492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.012492 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -30.116 Base-Backbone interact. energy: 1.064 local terms energy: -65.960510 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -9.122 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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -84.998095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.998095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.998095 (E_RNA) where: Base-Base interactions energy: -25.530 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.166 local terms energy: -59.302015 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -88.089727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.089727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.089727 (E_RNA) where: Base-Base interactions energy: -32.098 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.258 local terms energy: -55.733632 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -72.366101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.366101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.366101 (E_RNA) where: Base-Base interactions energy: -17.396 where: short stacking energy: -17.396 Base-Backbone interact. energy: -0.653 local terms energy: -54.316556 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -80.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.615027 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -33.340 Base-Backbone interact. energy: -0.031 local terms energy: -47.243693 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -71.584996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.584996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.584996 (E_RNA) where: Base-Base interactions energy: -23.345 where: short stacking energy: -23.345 Base-Backbone interact. energy: -0.001 local terms energy: -48.239068 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -136.105107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.105107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.105107 (E_RNA) where: Base-Base interactions energy: -54.468 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.001 local terms energy: -81.635896 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -121.271244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.271244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.271244 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.183 local terms energy: -70.003446 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -118.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230821 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.004 local terms energy: -70.851256 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -105.298374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.298374 (E_RNA) where: Base-Base interactions energy: -38.012 where: short stacking energy: -38.012 Base-Backbone interact. energy: -0.029 local terms energy: -67.257625 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -8.568 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: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -103.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032242 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.241 local terms energy: -65.593616 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -87.711066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.711066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.711066 (E_RNA) where: Base-Base interactions energy: -35.557 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.156 local terms energy: -51.998234 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -86.270192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.270192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.270192 (E_RNA) where: Base-Base interactions energy: -22.579 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.111 local terms energy: -63.580372 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.031 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -82.783071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.783071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.783071 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -20.608 Base-Backbone interact. energy: 1.084 local terms energy: -62.004193 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -4.825 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: 255 Temperature: 1.300000 Total energy: -81.769671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.769671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.769671 (E_RNA) where: Base-Base interactions energy: -22.801 where: short stacking energy: -22.801 Base-Backbone interact. energy: 0.510 local terms energy: -59.478614 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -72.065740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.065740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.065740 (E_RNA) where: Base-Base interactions energy: -17.138 where: short stacking energy: -17.138 Base-Backbone interact. energy: -0.217 local terms energy: -54.710620 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: 1.611 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -136.632151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.632151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.632151 (E_RNA) where: Base-Base interactions energy: -57.438 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.100 local terms energy: -79.093918 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -14.322 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -125.442136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.442136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.442136 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -47.663 Base-Backbone interact. energy: 0.114 local terms energy: -77.871732 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -14.524 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -110.457524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.457524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.457524 (E_RNA) where: Base-Base interactions energy: -42.170 where: short stacking energy: -42.170 Base-Backbone interact. energy: -0.135 local terms energy: -68.152813 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -9.629 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -105.984145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984145 (E_RNA) where: Base-Base interactions energy: -40.292 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.029 local terms energy: -65.662563 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -7.167 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -106.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.691320 (E_RNA) where: Base-Base interactions energy: -31.779 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.097 local terms energy: -74.815919 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -98.999875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.999875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999875 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -34.446 Base-Backbone interact. energy: -0.013 local terms energy: -64.314646 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -8.294 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -86.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.253011 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.116 local terms energy: -56.174578 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -86.336896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.336896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.336896 (E_RNA) where: Base-Base interactions energy: -33.004 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.252 local terms energy: -53.080599 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -74.594537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.594537 (E_RNA) where: Base-Base interactions energy: -27.328 where: short stacking energy: -27.404 Base-Backbone interact. energy: 2.600 local terms energy: -49.866303 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -71.098526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.098526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.098526 (E_RNA) where: Base-Base interactions energy: -23.679 where: short stacking energy: -21.771 Base-Backbone interact. energy: 0.416 local terms energy: -47.835856 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -127.666646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.666646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.666646 (E_RNA) where: Base-Base interactions energy: -53.088 where: short stacking energy: -47.031 Base-Backbone interact. energy: -0.158 local terms energy: -74.420946 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -13.072 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -126.797758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.797758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.797758 (E_RNA) where: Base-Base interactions energy: -50.648 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.084 local terms energy: -76.066625 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -108.128340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.128340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.128340 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -44.334 Base-Backbone interact. energy: -0.032 local terms energy: -63.762100 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -102.547053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547053 (E_RNA) where: Base-Base interactions energy: -38.884 where: short stacking energy: -39.778 Base-Backbone interact. energy: -0.043 local terms energy: -63.620176 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -101.960127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.960127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.960127 (E_RNA) where: Base-Base interactions energy: -36.255 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.071 local terms energy: -65.633231 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -81.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.966998 (E_RNA) where: Base-Base interactions energy: -18.124 where: short stacking energy: -18.124 Base-Backbone interact. energy: -0.167 local terms energy: -63.675411 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -4.632 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -81.177913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.177913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.177913 (E_RNA) where: Base-Base interactions energy: -20.814 where: short stacking energy: -20.814 Base-Backbone interact. energy: -0.190 local terms energy: -60.173804 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -71.501463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.501463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.501463 (E_RNA) where: Base-Base interactions energy: -23.582 where: short stacking energy: -23.582 Base-Backbone interact. energy: -0.240 local terms energy: -47.680221 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: 0.116 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: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -73.550503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.550503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.550503 (E_RNA) where: Base-Base interactions energy: -22.928 where: short stacking energy: -20.952 Base-Backbone interact. energy: 0.662 local terms energy: -51.284404 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -82.382776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.382776 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.830 local terms energy: -55.270334 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -4.286 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -126.698371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.698371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.698371 (E_RNA) where: Base-Base interactions energy: -51.438 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.006 local terms energy: -75.254577 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -111.264556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264556 (E_RNA) where: Base-Base interactions energy: -42.161 where: short stacking energy: -42.161 Base-Backbone interact. energy: -0.028 local terms energy: -69.075453 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -101.453328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.453328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.453328 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.144 local terms energy: -66.560343 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -5.931 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -105.218626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.218626 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.454 local terms energy: -62.630268 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -5.643 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -97.090379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.090379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.090379 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.505 local terms energy: -59.806901 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -8.470 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -87.296241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.296241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.296241 (E_RNA) where: Base-Base interactions energy: -22.346 where: short stacking energy: -22.346 Base-Backbone interact. energy: -0.287 local terms energy: -64.662895 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -85.464091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.464091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.464091 (E_RNA) where: Base-Base interactions energy: -26.850 where: short stacking energy: -24.841 Base-Backbone interact. energy: -0.070 local terms energy: -58.543800 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -5.885 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -77.752672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.752672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.752672 (E_RNA) where: Base-Base interactions energy: -25.360 where: short stacking energy: -25.360 Base-Backbone interact. energy: 0.123 local terms energy: -52.514949 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -4.552 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: 258 Temperature: 1.300000 Total energy: -82.278219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.278219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.278219 (E_RNA) where: Base-Base interactions energy: -30.431 where: short stacking energy: -30.431 Base-Backbone interact. energy: 0.685 local terms energy: -52.532506 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -68.642916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.642916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.642916 (E_RNA) where: Base-Base interactions energy: -18.019 where: short stacking energy: -18.019 Base-Backbone interact. energy: -0.897 local terms energy: -49.726285 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -130.062976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.062976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.062976 (E_RNA) where: Base-Base interactions energy: -54.155 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.003 local terms energy: -75.905740 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.238 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -116.859728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.859728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.859728 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.003 local terms energy: -69.239833 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -7.228 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -123.382879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.382879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.382879 (E_RNA) where: Base-Base interactions energy: -54.440 where: short stacking energy: -54.440 Base-Backbone interact. energy: -0.104 local terms energy: -68.839514 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -108.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.111717 (E_RNA) where: Base-Base interactions energy: -38.541 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.313 local terms energy: -69.258244 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -111.314265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.314265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.314265 (E_RNA) where: Base-Base interactions energy: -45.277 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.041 local terms energy: -65.995979 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -83.687703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.687703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.687703 (E_RNA) where: Base-Base interactions energy: -27.185 where: short stacking energy: -23.539 Base-Backbone interact. energy: -1.053 local terms energy: -55.449992 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -3.824 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -83.093356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.093356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.093356 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -30.925 Base-Backbone interact. energy: 0.438 local terms energy: -52.606370 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -85.736185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.736185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.736185 (E_RNA) where: Base-Base interactions energy: -30.023 where: short stacking energy: -31.042 Base-Backbone interact. energy: 0.052 local terms energy: -55.764539 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -6.612 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: 259 Temperature: 1.300000 Total energy: -78.044947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.044947 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -25.215 Base-Backbone interact. energy: 0.030 local terms energy: -52.860255 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -7.379 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -71.265427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.265427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.265427 (E_RNA) where: Base-Base interactions energy: -17.391 where: short stacking energy: -17.391 Base-Backbone interact. energy: -0.158 local terms energy: -53.716617 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -119.701071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.701071 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.495 local terms energy: -69.968358 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -11.032 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -125.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.682555 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -50.341 Base-Backbone interact. energy: -0.025 local terms energy: -75.316338 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -104.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807066 (E_RNA) where: Base-Base interactions energy: -38.660 where: short stacking energy: -38.660 Base-Backbone interact. energy: -0.006 local terms energy: -66.140602 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -13.170 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -100.160073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160073 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.080 local terms energy: -62.626340 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -94.266601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.266601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.266601 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.031 local terms energy: -63.115674 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -92.763051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.763051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.763051 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -36.426 Base-Backbone interact. energy: -0.379 local terms energy: -55.295923 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -79.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.855589 (E_RNA) where: Base-Base interactions energy: -29.897 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.048 local terms energy: -49.910527 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -2.106 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -86.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.644163 (E_RNA) where: Base-Base interactions energy: -27.731 where: short stacking energy: -27.301 Base-Backbone interact. energy: 0.545 local terms energy: -59.457569 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -2.997 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -84.510594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.510594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.510594 (E_RNA) where: Base-Base interactions energy: -27.966 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.079 local terms energy: -56.466032 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -77.488578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.488578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.488578 (E_RNA) where: Base-Base interactions energy: -24.634 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.185 local terms energy: -52.670022 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -119.501249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.501249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.501249 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -49.323 Base-Backbone interact. energy: -1.929 local terms energy: -68.248899 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -119.927317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.927317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.927317 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.022 local terms energy: -71.629210 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -100.874459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.874459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.874459 (E_RNA) where: Base-Base interactions energy: -35.987 where: short stacking energy: -32.289 Base-Backbone interact. energy: -0.017 local terms energy: -64.870696 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -105.054650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.054650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.054650 (E_RNA) where: Base-Base interactions energy: -31.705 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.118 local terms energy: -73.231980 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -10.834 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -101.770391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.770391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.770391 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.282 local terms energy: -57.288955 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -100.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865254 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -34.045 Base-Backbone interact. energy: 0.148 local terms energy: -66.437748 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -11.693 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -84.497121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.497121 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.003 local terms energy: -54.294899 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -85.595938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.595938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.595938 (E_RNA) where: Base-Base interactions energy: -23.608 where: short stacking energy: -23.358 Base-Backbone interact. energy: -0.260 local terms energy: -61.728255 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -71.685032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.685032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.685032 (E_RNA) where: Base-Base interactions energy: -18.085 where: short stacking energy: -15.754 Base-Backbone interact. energy: -0.167 local terms energy: -53.433547 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -2.278 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -71.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.752778 (E_RNA) where: Base-Base interactions energy: -24.472 where: short stacking energy: -24.472 Base-Backbone interact. energy: 0.381 local terms energy: -47.662456 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -8.301 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -132.478016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.478016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.478016 (E_RNA) where: Base-Base interactions energy: -53.235 where: short stacking energy: -52.962 Base-Backbone interact. energy: -0.841 local terms energy: -78.402830 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -116.812282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.812282 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.150 local terms energy: -72.440678 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -100.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211886 (E_RNA) where: Base-Base interactions energy: -36.276 where: short stacking energy: -31.855 Base-Backbone interact. energy: -0.298 local terms energy: -63.637992 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -5.675 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: 262 Temperature: 1.050000 Total energy: -101.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.059255 (E_RNA) where: Base-Base interactions energy: -33.520 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.048 local terms energy: -67.490696 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -96.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.803796 (E_RNA) where: Base-Base interactions energy: -35.462 where: short stacking energy: -35.462 Base-Backbone interact. energy: -0.851 local terms energy: -60.490117 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -7.027 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -88.174680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.174680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.174680 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -26.280 Base-Backbone interact. energy: 1.717 local terms energy: -58.699293 where: bonds (distance) C4'-P energy: -9.071 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -85.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.616224 (E_RNA) where: Base-Base interactions energy: -27.102 where: short stacking energy: -27.102 Base-Backbone interact. energy: -0.109 local terms energy: -58.404577 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -3.601 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -79.927629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.927629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.927629 (E_RNA) where: Base-Base interactions energy: -26.588 where: short stacking energy: -26.692 Base-Backbone interact. energy: -0.001 local terms energy: -53.338528 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -6.910 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -71.124682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.124682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.124682 (E_RNA) where: Base-Base interactions energy: -14.902 where: short stacking energy: -14.902 Base-Backbone interact. energy: 1.164 local terms energy: -57.386181 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -1.667 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -77.354161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.354161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.354161 (E_RNA) where: Base-Base interactions energy: -20.832 where: short stacking energy: -19.992 Base-Backbone interact. energy: -0.124 local terms energy: -56.398039 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -115.870680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.870680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.870680 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -45.574 Base-Backbone interact. energy: -1.438 local terms energy: -63.671800 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -119.849938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.849938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.849938 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -46.519 Base-Backbone interact. energy: 0.414 local terms energy: -73.745053 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -9.351 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -109.761966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761966 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.069 local terms energy: -63.969165 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -97.820149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.820149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.820149 (E_RNA) where: Base-Base interactions energy: -30.289 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.047 local terms energy: -67.484131 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -96.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732509 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.112 local terms energy: -67.157411 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -4.118 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -95.715117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.715117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.715117 (E_RNA) where: Base-Base interactions energy: -34.394 where: short stacking energy: -34.062 Base-Backbone interact. energy: -2.171 local terms energy: -59.150011 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -81.181641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.181641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.181641 (E_RNA) where: Base-Base interactions energy: -24.695 where: short stacking energy: -20.610 Base-Backbone interact. energy: -0.210 local terms energy: -56.276060 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -79.534229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.534229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.534229 (E_RNA) where: Base-Base interactions energy: -24.864 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.079 local terms energy: -54.590768 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -71.088702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.088702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.088702 (E_RNA) where: Base-Base interactions energy: -20.310 where: short stacking energy: -16.756 Base-Backbone interact. energy: -0.404 local terms energy: -50.374288 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -74.911959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.911959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.911959 (E_RNA) where: Base-Base interactions energy: -19.840 where: short stacking energy: -19.840 Base-Backbone interact. energy: -0.161 local terms energy: -54.911094 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -119.958621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.958621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.958621 (E_RNA) where: Base-Base interactions energy: -49.946 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.374 local terms energy: -69.638320 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -113.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.507701 (E_RNA) where: Base-Base interactions energy: -47.600 where: short stacking energy: -45.473 Base-Backbone interact. energy: -1.005 local terms energy: -64.901812 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -8.217 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -114.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.157975 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.080 local terms energy: -68.978794 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -9.638 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -112.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.540797 (E_RNA) where: Base-Base interactions energy: -40.843 where: short stacking energy: -40.843 Base-Backbone interact. energy: -0.185 local terms energy: -71.513571 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -95.147709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.147709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.147709 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.112 local terms energy: -62.336450 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -5.064 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -93.576944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576944 (E_RNA) where: Base-Base interactions energy: -38.508 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.186 local terms energy: -54.882371 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -96.796327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.796327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.796327 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -38.335 Base-Backbone interact. energy: -0.010 local terms energy: -58.450393 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -79.950583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.950583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.950583 (E_RNA) where: Base-Base interactions energy: -21.329 where: short stacking energy: -21.329 Base-Backbone interact. energy: -0.240 local terms energy: -58.381305 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: 1.868 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: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -73.528426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.528426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.528426 (E_RNA) where: Base-Base interactions energy: -25.992 where: short stacking energy: -23.333 Base-Backbone interact. energy: -0.076 local terms energy: -47.460911 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -10.704 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 1.896 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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -77.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.292706 (E_RNA) where: Base-Base interactions energy: -27.944 where: short stacking energy: -25.107 Base-Backbone interact. energy: 0.311 local terms energy: -49.659456 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -127.110199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.110199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.110199 (E_RNA) where: Base-Base interactions energy: -52.817 where: short stacking energy: -52.817 Base-Backbone interact. energy: -0.137 local terms energy: -74.156657 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -109.783413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783413 (E_RNA) where: Base-Base interactions energy: -35.220 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.082 local terms energy: -74.480714 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -107.882359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.882359 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.428 local terms energy: -63.551178 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -96.858280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.858280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.858280 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -36.045 Base-Backbone interact. energy: -0.211 local terms energy: -57.717215 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -4.666 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -93.116270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.116270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.116270 (E_RNA) where: Base-Base interactions energy: -29.934 where: short stacking energy: -29.934 Base-Backbone interact. energy: -0.023 local terms energy: -63.159803 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -91.945425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.945425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.945425 (E_RNA) where: Base-Base interactions energy: -30.078 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.356 local terms energy: -61.511337 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -79.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.658101 (E_RNA) where: Base-Base interactions energy: -26.112 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.288 local terms energy: -53.258051 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -81.723326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.723326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.723326 (E_RNA) where: Base-Base interactions energy: -20.136 where: short stacking energy: -20.136 Base-Backbone interact. energy: -0.016 local terms energy: -61.571571 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -76.319319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.319319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.319319 (E_RNA) where: Base-Base interactions energy: -23.371 where: short stacking energy: -23.371 Base-Backbone interact. energy: -0.142 local terms energy: -52.806480 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -74.761203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.761203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.761203 (E_RNA) where: Base-Base interactions energy: -14.701 where: short stacking energy: -14.701 Base-Backbone interact. energy: -0.075 local terms energy: -59.985245 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -128.713857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.713857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.713857 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.013 local terms energy: -75.661836 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -124.311412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.311412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.311412 (E_RNA) where: Base-Base interactions energy: -49.242 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.012 local terms energy: -75.057350 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -14.199 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -112.356154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.356154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.356154 (E_RNA) where: Base-Base interactions energy: -40.595 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.005 local terms energy: -71.755970 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -6.787 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: 266 Temperature: 1.050000 Total energy: -110.708334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.708334 (E_RNA) where: Base-Base interactions energy: -42.471 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.057 local terms energy: -68.181037 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -93.490889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.490889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.490889 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -26.171 Base-Backbone interact. energy: -0.189 local terms energy: -66.299062 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.118 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -94.793414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.793414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.793414 (E_RNA) where: Base-Base interactions energy: -32.455 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.206 local terms energy: -62.132279 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -5.106 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -80.706746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.706746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.706746 (E_RNA) where: Base-Base interactions energy: -28.661 where: short stacking energy: -28.661 Base-Backbone interact. energy: 2.112 local terms energy: -54.157007 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -11.529 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -2.781 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -84.547253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.547253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.547253 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.007 local terms energy: -47.527429 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -74.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.325502 (E_RNA) where: Base-Base interactions energy: -21.489 where: short stacking energy: -21.489 Base-Backbone interact. energy: -0.028 local terms energy: -52.808187 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -7.349 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: 266 Temperature: 1.350000 Total energy: -71.506069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.506069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.506069 (E_RNA) where: Base-Base interactions energy: -19.080 where: short stacking energy: -17.450 Base-Backbone interact. energy: -0.119 local terms energy: -52.307014 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -133.259442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.259442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.259442 (E_RNA) where: Base-Base interactions energy: -55.087 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.791 local terms energy: -77.380601 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -135.585264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.585264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.585264 (E_RNA) where: Base-Base interactions energy: -56.142 where: short stacking energy: -56.105 Base-Backbone interact. energy: -0.178 local terms energy: -79.265625 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -12.886 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -116.040636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.040636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.040636 (E_RNA) where: Base-Base interactions energy: -46.855 where: short stacking energy: -46.413 Base-Backbone interact. energy: 0.392 local terms energy: -69.577346 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -99.842523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842523 (E_RNA) where: Base-Base interactions energy: -33.481 where: short stacking energy: -33.067 Base-Backbone interact. energy: -0.176 local terms energy: -66.185413 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -92.724999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.724999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.724999 (E_RNA) where: Base-Base interactions energy: -30.652 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.196 local terms energy: -61.876398 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -92.865099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865099 (E_RNA) where: Base-Base interactions energy: -38.578 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.153 local terms energy: -54.134972 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -1.094 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: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -89.428598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.428598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.428598 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.162 local terms energy: -59.230246 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -8.562 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: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -86.870809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.870809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.870809 (E_RNA) where: Base-Base interactions energy: -25.632 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.010 local terms energy: -61.228972 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.849 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -78.335743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.335743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.335743 (E_RNA) where: Base-Base interactions energy: -22.473 where: short stacking energy: -21.021 Base-Backbone interact. energy: -0.642 local terms energy: -55.221046 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -0.231 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -72.505993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.505993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.505993 (E_RNA) where: Base-Base interactions energy: -15.460 where: short stacking energy: -15.356 Base-Backbone interact. energy: -0.323 local terms energy: -56.723130 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -116.190721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.190721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.190721 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.105 local terms energy: -69.234875 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -15.930 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -110.521253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.521253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.521253 (E_RNA) where: Base-Base interactions energy: -47.172 where: short stacking energy: -47.172 Base-Backbone interact. energy: -0.012 local terms energy: -63.336768 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -108.122821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.122821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.122821 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.166 local terms energy: -65.919006 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -105.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.095220 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.154 local terms energy: -66.867580 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -101.034685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.034685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.034685 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.106 local terms energy: -66.909574 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -12.986 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: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -82.480121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.480121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.480121 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -31.910 Base-Backbone interact. energy: -0.197 local terms energy: -45.187182 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -9.339 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -3.231 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -84.437088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.437088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.437088 (E_RNA) where: Base-Base interactions energy: -27.649 where: short stacking energy: -27.649 Base-Backbone interact. energy: -0.404 local terms energy: -56.384788 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -82.596544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.596544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.596544 (E_RNA) where: Base-Base interactions energy: -28.400 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.180 local terms energy: -54.016411 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -73.151476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.151476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.151476 (E_RNA) where: Base-Base interactions energy: -14.437 where: short stacking energy: -14.437 Base-Backbone interact. energy: -0.211 local terms energy: -58.503934 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -78.937689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.937689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.937689 (E_RNA) where: Base-Base interactions energy: -32.108 where: short stacking energy: -23.181 Base-Backbone interact. energy: -0.088 local terms energy: -46.741627 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -9.817 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -139.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.948048 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.054 local terms energy: -83.952836 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -119.740759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.740759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.740759 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -48.906 Base-Backbone interact. energy: -0.027 local terms energy: -69.842636 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -14.606 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -103.358348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.358348 (E_RNA) where: Base-Base interactions energy: -39.069 where: short stacking energy: -39.069 Base-Backbone interact. energy: -0.070 local terms energy: -64.219456 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -99.360053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.360053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.360053 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -31.067 Base-Backbone interact. energy: -0.265 local terms energy: -66.676424 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -6.707 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -88.758864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.758864 (E_RNA) where: Base-Base interactions energy: -29.626 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.688 local terms energy: -58.444655 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -1.653 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -87.354661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.354661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.354661 (E_RNA) where: Base-Base interactions energy: -25.134 where: short stacking energy: -21.157 Base-Backbone interact. energy: -0.225 local terms energy: -61.995240 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -79.084755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.084755 (E_RNA) where: Base-Base interactions energy: -22.117 where: short stacking energy: -19.473 Base-Backbone interact. energy: -0.294 local terms energy: -56.674363 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -6.637 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -77.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.317558 (E_RNA) where: Base-Base interactions energy: -17.360 where: short stacking energy: -17.360 Base-Backbone interact. energy: -0.238 local terms energy: -59.719896 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -69.396223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.396223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.396223 (E_RNA) where: Base-Base interactions energy: -13.705 where: short stacking energy: -13.705 Base-Backbone interact. energy: 1.139 local terms energy: -56.830178 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: 3.993 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -81.542512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.542512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.542512 (E_RNA) where: Base-Base interactions energy: -35.275 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.024 local terms energy: -46.243415 where: bonds (distance) C4'-P energy: -5.388 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -113.393346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.393346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.393346 (E_RNA) where: Base-Base interactions energy: -45.444 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.095 local terms energy: -67.854528 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -121.037656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.037656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.037656 (E_RNA) where: Base-Base interactions energy: -44.527 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.392 local terms energy: -76.118840 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -112.243131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243131 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.341 local terms energy: -69.156209 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -116.643785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.643785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.643785 (E_RNA) where: Base-Base interactions energy: -40.270 where: short stacking energy: -40.270 Base-Backbone interact. energy: -0.097 local terms energy: -76.276668 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -15.571 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -86.383850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.383850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.383850 (E_RNA) where: Base-Base interactions energy: -31.696 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.313 local terms energy: -54.375330 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -1.916 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -91.150571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.150571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.150571 (E_RNA) where: Base-Base interactions energy: -30.167 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.108 local terms energy: -60.875519 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -80.107179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.107179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.107179 (E_RNA) where: Base-Base interactions energy: -29.835 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.061 local terms energy: -50.211508 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -82.989320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.989320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.989320 (E_RNA) where: Base-Base interactions energy: -29.292 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.251 local terms energy: -53.446175 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -2.668 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -77.493105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.493105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.493105 (E_RNA) where: Base-Base interactions energy: -20.238 where: short stacking energy: -20.238 Base-Backbone interact. energy: -0.575 local terms energy: -56.680380 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -70.128083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.128083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.128083 (E_RNA) where: Base-Base interactions energy: -17.104 where: short stacking energy: -17.104 Base-Backbone interact. energy: -0.099 local terms energy: -52.925367 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -122.750127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750127 (E_RNA) where: Base-Base interactions energy: -48.241 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.178 local terms energy: -74.331213 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -112.950298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950298 (E_RNA) where: Base-Base interactions energy: -45.029 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.055 local terms energy: -67.866450 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -9.071 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -91.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.552859 (E_RNA) where: Base-Base interactions energy: -31.132 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.017 local terms energy: -60.403436 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -3.263 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -106.346712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.346712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346712 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -38.694 Base-Backbone interact. energy: -0.011 local terms energy: -68.474791 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -12.249 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: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -94.069096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.069096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069096 (E_RNA) where: Base-Base interactions energy: -27.065 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.140 local terms energy: -66.864980 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -85.406723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.406723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.406723 (E_RNA) where: Base-Base interactions energy: -30.611 where: short stacking energy: -26.736 Base-Backbone interact. energy: 0.132 local terms energy: -54.928093 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -2.249 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -75.834701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.834701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.834701 (E_RNA) where: Base-Base interactions energy: -19.217 where: short stacking energy: -19.217 Base-Backbone interact. energy: -0.406 local terms energy: -56.210970 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -82.112817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.112817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.112817 (E_RNA) where: Base-Base interactions energy: -24.079 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.162 local terms energy: -57.871932 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -2.351 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -82.881230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.881230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.881230 (E_RNA) where: Base-Base interactions energy: -21.031 where: short stacking energy: -21.131 Base-Backbone interact. energy: -0.077 local terms energy: -61.773163 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -3.700 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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -76.801091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.801091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.801091 (E_RNA) where: Base-Base interactions energy: -21.815 where: short stacking energy: -19.918 Base-Backbone interact. energy: -0.054 local terms energy: -54.932573 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -2.519 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: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -123.669411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.669411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.669411 (E_RNA) where: Base-Base interactions energy: -45.121 where: short stacking energy: -45.121 Base-Backbone interact. energy: -0.020 local terms energy: -78.528516 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -14.527 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -128.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009488 (E_RNA) where: Base-Base interactions energy: -57.573 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.057 local terms energy: -70.380006 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.819 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -105.849518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.849518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.849518 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -38.651 Base-Backbone interact. energy: -1.479 local terms energy: -65.299222 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -97.241505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.241505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.241505 (E_RNA) where: Base-Base interactions energy: -37.217 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.258 local terms energy: -59.766796 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -100.171289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.171289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.171289 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.218 local terms energy: -64.995820 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -85.094178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.094178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.094178 (E_RNA) where: Base-Base interactions energy: -23.951 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.314 local terms energy: -60.829005 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.396 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -87.644122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.644122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.644122 (E_RNA) where: Base-Base interactions energy: -25.409 where: short stacking energy: -25.409 Base-Backbone interact. energy: -0.029 local terms energy: -62.206679 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -88.459880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.459880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.459880 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -31.722 Base-Backbone interact. energy: -0.241 local terms energy: -56.758934 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -85.304184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.304184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.304184 (E_RNA) where: Base-Base interactions energy: -28.150 where: short stacking energy: -28.046 Base-Backbone interact. energy: -0.075 local terms energy: -57.079064 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -80.591821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.591821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.591821 (E_RNA) where: Base-Base interactions energy: -28.692 where: short stacking energy: -24.254 Base-Backbone interact. energy: -0.317 local terms energy: -51.582522 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -114.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564176 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -39.867 Base-Backbone interact. energy: 0.047 local terms energy: -71.011127 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -119.068415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.068415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.068415 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.024 local terms energy: -71.704331 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -110.154879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154879 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.064 local terms energy: -66.749403 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -90.348630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.348630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.348630 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.072 local terms energy: -59.622896 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -2.813 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: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -85.285793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.285793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.285793 (E_RNA) where: Base-Base interactions energy: -23.640 where: short stacking energy: -23.640 Base-Backbone interact. energy: 1.874 local terms energy: -63.520442 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -93.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468495 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -34.144 Base-Backbone interact. energy: -0.031 local terms energy: -59.293775 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -84.892596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.892596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.892596 (E_RNA) where: Base-Base interactions energy: -21.118 where: short stacking energy: -20.777 Base-Backbone interact. energy: -0.055 local terms energy: -63.719268 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -4.120 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -81.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.183775 (E_RNA) where: Base-Base interactions energy: -27.073 where: short stacking energy: -23.916 Base-Backbone interact. energy: -0.212 local terms energy: -53.899181 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: 0.388 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -75.275337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.275337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.275337 (E_RNA) where: Base-Base interactions energy: -25.423 where: short stacking energy: -25.423 Base-Backbone interact. energy: -0.053 local terms energy: -49.799413 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -78.390580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.390580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.390580 (E_RNA) where: Base-Base interactions energy: -24.300 where: short stacking energy: -22.590 Base-Backbone interact. energy: -0.384 local terms energy: -53.706256 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -9.472 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -115.811371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811371 (E_RNA) where: Base-Base interactions energy: -47.740 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.314 local terms energy: -67.757005 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -110.459606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.459606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.459606 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.174 local terms energy: -70.592688 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -118.896468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.896468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.896468 (E_RNA) where: Base-Base interactions energy: -51.897 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.045 local terms energy: -66.954442 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -11.590 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: 274 Temperature: 1.050000 Total energy: -99.226144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.226144 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -36.260 Base-Backbone interact. energy: 2.855 local terms energy: -66.171427 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -88.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.460599 (E_RNA) where: Base-Base interactions energy: -23.067 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.047 local terms energy: -65.346374 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -99.301805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.301805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301805 (E_RNA) where: Base-Base interactions energy: -35.260 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.024 local terms energy: -64.017450 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -82.704608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.704608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.704608 (E_RNA) where: Base-Base interactions energy: -24.975 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.252 local terms energy: -57.477038 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -1.227 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -75.901535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.901535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.901535 (E_RNA) where: Base-Base interactions energy: -18.664 where: short stacking energy: -18.664 Base-Backbone interact. energy: 2.152 local terms energy: -59.389488 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -79.455527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.455527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.455527 (E_RNA) where: Base-Base interactions energy: -25.440 where: short stacking energy: -25.440 Base-Backbone interact. energy: -0.013 local terms energy: -54.003215 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -66.957540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.957540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.957540 (E_RNA) where: Base-Base interactions energy: -20.586 where: short stacking energy: -20.586 Base-Backbone interact. energy: -0.769 local terms energy: -45.603103 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -6.660 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -125.713748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.713748 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.034 local terms energy: -78.566706 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -122.876364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876364 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.067 local terms energy: -74.854568 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -118.284952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.284952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.284952 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -49.268 Base-Backbone interact. energy: -0.027 local terms energy: -68.989851 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.151 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -97.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.443027 (E_RNA) where: Base-Base interactions energy: -35.003 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.189 local terms energy: -62.251704 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -97.327133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.327133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.327133 (E_RNA) where: Base-Base interactions energy: -40.064 where: short stacking energy: -37.186 Base-Backbone interact. energy: -0.309 local terms energy: -56.954700 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -90.420523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.420523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.420523 (E_RNA) where: Base-Base interactions energy: -32.257 where: short stacking energy: -32.257 Base-Backbone interact. energy: -0.312 local terms energy: -57.850745 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -79.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.823860 (E_RNA) where: Base-Base interactions energy: -19.051 where: short stacking energy: -19.051 Base-Backbone interact. energy: 1.135 local terms energy: -61.908002 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -85.735927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.735927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.735927 (E_RNA) where: Base-Base interactions energy: -23.692 where: short stacking energy: -22.124 Base-Backbone interact. energy: -0.054 local terms energy: -61.989761 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -72.034688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.034688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.034688 (E_RNA) where: Base-Base interactions energy: -23.013 where: short stacking energy: -23.960 Base-Backbone interact. energy: 0.601 local terms energy: -49.622909 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -71.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.253596 (E_RNA) where: Base-Base interactions energy: -20.249 where: short stacking energy: -20.249 Base-Backbone interact. energy: -0.184 local terms energy: -50.820506 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 1.596 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -118.927458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.927458 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -43.721 Base-Backbone interact. energy: -0.141 local terms energy: -75.065746 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -117.442199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.442199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.442199 (E_RNA) where: Base-Base interactions energy: -52.617 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.012 local terms energy: -64.813226 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -15.791 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -114.564935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564935 (E_RNA) where: Base-Base interactions energy: -41.814 where: short stacking energy: -41.814 Base-Backbone interact. energy: -0.048 local terms energy: -72.702801 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -10.188 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -105.330157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.330157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.330157 (E_RNA) where: Base-Base interactions energy: -35.378 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.316 local terms energy: -69.636448 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -7.614 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: 276 Temperature: 1.100000 Total energy: -85.352073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.352073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.352073 (E_RNA) where: Base-Base interactions energy: -30.994 where: short stacking energy: -30.994 Base-Backbone interact. energy: 0.364 local terms energy: -54.722622 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -84.257227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.257227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.257227 (E_RNA) where: Base-Base interactions energy: -21.931 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.177 local terms energy: -62.149413 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -96.696802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.696802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.696802 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.240 local terms energy: -60.060168 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -85.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.767993 (E_RNA) where: Base-Base interactions energy: -31.254 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.315 local terms energy: -54.199829 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -8.363 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: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -71.967994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.967994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.967994 (E_RNA) where: Base-Base interactions energy: -20.566 where: short stacking energy: -20.102 Base-Backbone interact. energy: 0.898 local terms energy: -52.300026 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.750 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: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -71.751785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.751785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.751785 (E_RNA) where: Base-Base interactions energy: -17.767 where: short stacking energy: -17.942 Base-Backbone interact. energy: -0.293 local terms energy: -53.691553 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -117.065703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.065703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.065703 (E_RNA) where: Base-Base interactions energy: -42.141 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.234 local terms energy: -74.690921 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -120.371306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.371306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.371306 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -47.750 Base-Backbone interact. energy: -0.009 local terms energy: -72.612138 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -115.752668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.752668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.752668 (E_RNA) where: Base-Base interactions energy: -48.438 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.177 local terms energy: -67.138096 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -113.206136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.206136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.206136 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.153 local terms energy: -74.993468 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -10.388 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -95.621876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.621876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621876 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.026 local terms energy: -55.634501 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -4.656 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -87.486571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.486571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.486571 (E_RNA) where: Base-Base interactions energy: -28.546 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.251 local terms energy: -58.689204 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -88.912642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.912642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.912642 (E_RNA) where: Base-Base interactions energy: -20.667 where: short stacking energy: -20.181 Base-Backbone interact. energy: -0.013 local terms energy: -68.233028 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -3.989 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: 277 Temperature: 1.250000 Total energy: -76.110322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.110322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.110322 (E_RNA) where: Base-Base interactions energy: -21.646 where: short stacking energy: -21.646 Base-Backbone interact. energy: -0.344 local terms energy: -54.120035 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -75.256064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.256064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.256064 (E_RNA) where: Base-Base interactions energy: -21.131 where: short stacking energy: -21.831 Base-Backbone interact. energy: -0.099 local terms energy: -54.026671 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -4.744 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: 277 Temperature: 1.350000 Total energy: -77.011613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.011613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.011613 (E_RNA) where: Base-Base interactions energy: -20.425 where: short stacking energy: -18.764 Base-Backbone interact. energy: -0.265 local terms energy: -56.321734 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -117.075326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.075326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.075326 (E_RNA) where: Base-Base interactions energy: -49.717 where: short stacking energy: -49.642 Base-Backbone interact. energy: 0.490 local terms energy: -67.848606 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -6.281 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -122.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.344578 (E_RNA) where: Base-Base interactions energy: -49.315 where: short stacking energy: -49.315 Base-Backbone interact. energy: -1.120 local terms energy: -71.909750 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -113.064022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064022 (E_RNA) where: Base-Base interactions energy: -38.948 where: short stacking energy: -31.642 Base-Backbone interact. energy: -1.351 local terms energy: -72.765657 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -104.732297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732297 (E_RNA) where: Base-Base interactions energy: -35.771 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.065 local terms energy: -68.896300 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -13.653 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -94.911016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.911016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.911016 (E_RNA) where: Base-Base interactions energy: -36.097 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.873 local terms energy: -57.941072 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -90.226433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226433 (E_RNA) where: Base-Base interactions energy: -30.716 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.058 local terms energy: -59.452258 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -2.795 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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -85.791784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.791784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.791784 (E_RNA) where: Base-Base interactions energy: -27.958 where: short stacking energy: -27.880 Base-Backbone interact. energy: 0.418 local terms energy: -58.251965 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -11.211 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -78.010382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.010382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.010382 (E_RNA) where: Base-Base interactions energy: -20.832 where: short stacking energy: -15.624 Base-Backbone interact. energy: -0.097 local terms energy: -57.081557 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -0.650 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -66.700747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.700747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.700747 (E_RNA) where: Base-Base interactions energy: -16.466 where: short stacking energy: -16.466 Base-Backbone interact. energy: -0.348 local terms energy: -49.886862 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.123 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -70.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.407804 (E_RNA) where: Base-Base interactions energy: -19.909 where: short stacking energy: -19.909 Base-Backbone interact. energy: -0.238 local terms energy: -50.261395 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -0.429 tors. eta vs tors. theta energy: -2.002 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -129.551224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.551224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.551224 (E_RNA) where: Base-Base interactions energy: -49.490 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.032 local terms energy: -80.028812 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -14.061 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -116.274196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.274196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.274196 (E_RNA) where: Base-Base interactions energy: -41.928 where: short stacking energy: -41.928 Base-Backbone interact. energy: -0.057 local terms energy: -74.289583 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -114.248832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.248832 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -42.614 Base-Backbone interact. energy: -0.179 local terms energy: -70.896509 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -110.793648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.793648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.793648 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.039 local terms energy: -66.781445 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -11.917 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -90.126720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.126720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.126720 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -32.204 Base-Backbone interact. energy: 0.227 local terms energy: -55.756949 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -2.929 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -85.643568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.643568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.643568 (E_RNA) where: Base-Base interactions energy: -23.787 where: short stacking energy: -23.787 Base-Backbone interact. energy: -1.935 local terms energy: -59.921628 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -1.972 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -79.703657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.703657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.703657 (E_RNA) where: Base-Base interactions energy: -24.066 where: short stacking energy: -22.241 Base-Backbone interact. energy: -0.183 local terms energy: -55.455469 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: 1.089 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: 279 Temperature: 1.250000 Total energy: -76.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.976344 (E_RNA) where: Base-Base interactions energy: -19.635 where: short stacking energy: -20.307 Base-Backbone interact. energy: -0.675 local terms energy: -56.666859 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -0.751 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -80.001451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.001451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.001451 (E_RNA) where: Base-Base interactions energy: -30.010 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.159 local terms energy: -49.832153 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -1.832 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -75.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.180781 (E_RNA) where: Base-Base interactions energy: -19.030 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.062 local terms energy: -56.089461 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -120.572708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.572708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.572708 (E_RNA) where: Base-Base interactions energy: -50.374 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.103 local terms energy: -70.095207 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -123.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.347156 (E_RNA) where: Base-Base interactions energy: -51.266 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.071 local terms energy: -72.010239 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -10.282 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -111.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290011 (E_RNA) where: Base-Base interactions energy: -41.702 where: short stacking energy: -41.347 Base-Backbone interact. energy: 0.341 local terms energy: -69.929157 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -12.725 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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -98.440663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.440663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.440663 (E_RNA) where: Base-Base interactions energy: -30.612 where: short stacking energy: -27.033 Base-Backbone interact. energy: -0.034 local terms energy: -67.795085 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -8.054 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -90.139945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.139945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.139945 (E_RNA) where: Base-Base interactions energy: -32.050 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.324 local terms energy: -57.765033 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -3.461 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -76.018826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.018826 (E_RNA) where: Base-Base interactions energy: -18.115 where: short stacking energy: -18.115 Base-Backbone interact. energy: -0.290 local terms energy: -57.613919 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -74.114760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.114760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.114760 (E_RNA) where: Base-Base interactions energy: -19.837 where: short stacking energy: -19.837 Base-Backbone interact. energy: 0.718 local terms energy: -54.994979 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -83.122599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.122599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.122599 (E_RNA) where: Base-Base interactions energy: -24.932 where: short stacking energy: -24.932 Base-Backbone interact. energy: -0.164 local terms energy: -58.026376 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -79.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.048847 (E_RNA) where: Base-Base interactions energy: -32.020 where: short stacking energy: -32.020 Base-Backbone interact. energy: 1.256 local terms energy: -48.284924 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: 3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -74.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.473513 (E_RNA) where: Base-Base interactions energy: -21.889 where: short stacking energy: -22.389 Base-Backbone interact. energy: 0.805 local terms energy: -53.388733 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -8.646 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -128.536029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.536029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.536029 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.017 local terms energy: -74.703159 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -113.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.759630 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.584 local terms energy: -66.185900 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -106.060189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.060189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.060189 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.038 local terms energy: -67.306693 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -102.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.625989 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.024 local terms energy: -64.856171 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -6.729 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -97.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011023 (E_RNA) where: Base-Base interactions energy: -36.921 where: short stacking energy: -33.878 Base-Backbone interact. energy: -0.055 local terms energy: -60.035001 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -2.706 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -86.110452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.110452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.110452 (E_RNA) where: Base-Base interactions energy: -31.533 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.016 local terms energy: -54.562062 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -79.589265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.589265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.589265 (E_RNA) where: Base-Base interactions energy: -30.058 where: short stacking energy: -31.108 Base-Backbone interact. energy: -0.158 local terms energy: -49.373532 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -88.005680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.005680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.005680 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -29.591 Base-Backbone interact. energy: -0.090 local terms energy: -58.324623 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.225 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -78.111234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.111234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.111234 (E_RNA) where: Base-Base interactions energy: -23.318 where: short stacking energy: -20.274 Base-Backbone interact. energy: -0.516 local terms energy: -54.277328 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -5.893 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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -82.815993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815993 (E_RNA) where: Base-Base interactions energy: -25.349 where: short stacking energy: -24.822 Base-Backbone interact. energy: 0.034 local terms energy: -57.500919 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -116.806852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806852 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.992 local terms energy: -65.956624 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -133.834215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.834215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.834215 (E_RNA) where: Base-Base interactions energy: -55.803 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.119 local terms energy: -77.912037 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -106.476922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.476922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.476922 (E_RNA) where: Base-Base interactions energy: -39.242 where: short stacking energy: -39.125 Base-Backbone interact. energy: 0.894 local terms energy: -68.128596 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -8.846 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -109.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.859675 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -44.779 Base-Backbone interact. energy: -0.124 local terms energy: -64.956122 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -102.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.601587 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -34.660 Base-Backbone interact. energy: -0.025 local terms energy: -65.914553 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -86.544339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.544339 (E_RNA) where: Base-Base interactions energy: -30.558 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.043 local terms energy: -55.943509 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -1.384 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -81.067874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.067874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.067874 (E_RNA) where: Base-Base interactions energy: -28.492 where: short stacking energy: -26.098 Base-Backbone interact. energy: 0.029 local terms energy: -52.605414 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -5.864 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -83.898172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.898172 (E_RNA) where: Base-Base interactions energy: -24.864 where: short stacking energy: -24.864 Base-Backbone interact. energy: -0.191 local terms energy: -58.843068 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: 0.536 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -70.974486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.974486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.974486 (E_RNA) where: Base-Base interactions energy: -14.730 where: short stacking energy: -14.730 Base-Backbone interact. energy: -0.192 local terms energy: -56.053293 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -71.078683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.078683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.078683 (E_RNA) where: Base-Base interactions energy: -22.885 where: short stacking energy: -22.885 Base-Backbone interact. energy: -0.392 local terms energy: -47.801728 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -2.288 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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -127.305016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.305016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.305016 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.052 local terms energy: -74.484949 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -119.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.201784 (E_RNA) where: Base-Base interactions energy: -49.533 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.180 local terms energy: -69.488705 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -112.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.293374 (E_RNA) where: Base-Base interactions energy: -43.699 where: short stacking energy: -43.699 Base-Backbone interact. energy: -0.078 local terms energy: -68.517261 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -8.451 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: 283 Temperature: 1.050000 Total energy: -104.832798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.832798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.832798 (E_RNA) where: Base-Base interactions energy: -40.214 where: short stacking energy: -40.214 Base-Backbone interact. energy: 5.595 local terms energy: -70.213864 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -94.756644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.756644 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.067 local terms energy: -59.474577 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -11.388 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -85.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.549916 (E_RNA) where: Base-Base interactions energy: -24.759 where: short stacking energy: -25.415 Base-Backbone interact. energy: 0.354 local terms energy: -61.144724 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -4.879 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -85.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.710722 (E_RNA) where: Base-Base interactions energy: -21.809 where: short stacking energy: -21.809 Base-Backbone interact. energy: -0.135 local terms energy: -63.766701 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -80.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.501149 (E_RNA) where: Base-Base interactions energy: -24.188 where: short stacking energy: -23.085 Base-Backbone interact. energy: -0.304 local terms energy: -56.009049 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -1.461 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -72.577943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.577943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.577943 (E_RNA) where: Base-Base interactions energy: -18.941 where: short stacking energy: -18.941 Base-Backbone interact. energy: -0.121 local terms energy: -53.515913 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -82.087598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.087598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.087598 (E_RNA) where: Base-Base interactions energy: -25.399 where: short stacking energy: -22.279 Base-Backbone interact. energy: -0.174 local terms energy: -56.514737 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -117.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.918092 (E_RNA) where: Base-Base interactions energy: -41.013 where: short stacking energy: -39.430 Base-Backbone interact. energy: 0.102 local terms energy: -77.006239 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -9.110 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -107.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.822056 (E_RNA) where: Base-Base interactions energy: -42.678 where: short stacking energy: -42.678 Base-Backbone interact. energy: -0.181 local terms energy: -64.963172 where: bonds (distance) C4'-P energy: -9.721 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -10.847 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -123.950430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.950430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.950430 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.016 local terms energy: -76.411729 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -14.951 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: 284 Temperature: 1.050000 Total energy: -103.445280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445280 (E_RNA) where: Base-Base interactions energy: -39.062 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.788 local terms energy: -63.595357 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -8.038 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -103.991215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.991215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.991215 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.112 local terms energy: -64.245591 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -92.649303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.649303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.649303 (E_RNA) where: Base-Base interactions energy: -27.733 where: short stacking energy: -27.733 Base-Backbone interact. energy: 0.665 local terms energy: -65.581835 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -6.366 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -88.816253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.816253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.816253 (E_RNA) where: Base-Base interactions energy: -33.615 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.201 local terms energy: -54.999803 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -79.663730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.663730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.663730 (E_RNA) where: Base-Base interactions energy: -25.722 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.088 local terms energy: -53.853187 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -10.959 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -81.941460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.941460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.941460 (E_RNA) where: Base-Base interactions energy: -18.091 where: short stacking energy: -15.525 Base-Backbone interact. energy: -0.194 local terms energy: -63.655753 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -9.237 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: 284 Temperature: 1.350000 Total energy: -74.323653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.323653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.323653 (E_RNA) where: Base-Base interactions energy: -18.920 where: short stacking energy: -19.335 Base-Backbone interact. energy: -0.413 local terms energy: -54.990710 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -11.519 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -117.437181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.437181 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.017 local terms energy: -69.814691 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -112.760867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.760867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.760867 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.038 local terms energy: -68.923565 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -6.030 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -110.607706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.607706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.607706 (E_RNA) where: Base-Base interactions energy: -41.294 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.086 local terms energy: -69.228103 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -103.823644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.823644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.823644 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.041 local terms energy: -71.458756 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -90.109445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.109445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.109445 (E_RNA) where: Base-Base interactions energy: -26.830 where: short stacking energy: -26.830 Base-Backbone interact. energy: -0.014 local terms energy: -63.265636 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -5.968 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -90.957623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.957623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.957623 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.319 local terms energy: -51.438990 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -12.172 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -3.412 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -82.273666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.273666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.273666 (E_RNA) where: Base-Base interactions energy: -26.185 where: short stacking energy: -26.185 Base-Backbone interact. energy: 0.092 local terms energy: -56.180747 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -1.123 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: 285 Temperature: 1.250000 Total energy: -75.067088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.067088 (E_RNA) where: Base-Base interactions energy: -20.642 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.095 local terms energy: -54.330352 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -8.675 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -72.217952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.217952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.217952 (E_RNA) where: Base-Base interactions energy: -21.829 where: short stacking energy: -21.829 Base-Backbone interact. energy: -0.023 local terms energy: -50.366164 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: 0.672 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -67.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.760309 (E_RNA) where: Base-Base interactions energy: -20.335 where: short stacking energy: -20.335 Base-Backbone interact. energy: -0.213 local terms energy: -47.212570 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -114.079462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.079462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.079462 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.213 local terms energy: -66.304658 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -8.067 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -116.628391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.628391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.628391 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.014 local terms energy: -74.323236 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -9.623 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: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -118.238667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.238667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.238667 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.103 local terms energy: -74.188320 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -96.862334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.862334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.862334 (E_RNA) where: Base-Base interactions energy: -33.875 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.318 local terms energy: -63.306070 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -102.903020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.903020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.903020 (E_RNA) where: Base-Base interactions energy: -41.937 where: short stacking energy: -44.053 Base-Backbone interact. energy: -0.324 local terms energy: -60.641511 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -5.593 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: 286 Temperature: 1.150000 Total energy: -85.401213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.401213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.401213 (E_RNA) where: Base-Base interactions energy: -20.081 where: short stacking energy: -20.493 Base-Backbone interact. energy: -0.169 local terms energy: -65.151437 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -3.207 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -79.662462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.662462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.662462 (E_RNA) where: Base-Base interactions energy: -23.706 where: short stacking energy: -23.427 Base-Backbone interact. energy: -0.417 local terms energy: -55.539039 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -71.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.646488 (E_RNA) where: Base-Base interactions energy: -19.342 where: short stacking energy: -19.342 Base-Backbone interact. energy: -0.265 local terms energy: -52.039339 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: 5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -75.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.130158 (E_RNA) where: Base-Base interactions energy: -21.163 where: short stacking energy: -20.057 Base-Backbone interact. energy: 0.300 local terms energy: -54.266544 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: 1.453 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -73.073407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.073407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.073407 (E_RNA) where: Base-Base interactions energy: -21.167 where: short stacking energy: -21.167 Base-Backbone interact. energy: 0.186 local terms energy: -52.092523 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -112.987192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987192 (E_RNA) where: Base-Base interactions energy: -45.924 where: short stacking energy: -43.867 Base-Backbone interact. energy: -2.016 local terms energy: -65.047283 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -109.285557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.285557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.285557 (E_RNA) where: Base-Base interactions energy: -41.210 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.028 local terms energy: -68.048525 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -14.221 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: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -100.837296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.837296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.837296 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -37.968 Base-Backbone interact. energy: 1.978 local terms energy: -64.847564 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -7.898 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: 287 Temperature: 1.050000 Total energy: -103.912674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.912674 (E_RNA) where: Base-Base interactions energy: -35.953 where: short stacking energy: -35.953 Base-Backbone interact. energy: -0.079 local terms energy: -67.880611 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -10.400 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -98.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674241 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -37.586 Base-Backbone interact. energy: -1.256 local terms energy: -59.832809 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -7.452 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -78.964139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.964139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.964139 (E_RNA) where: Base-Base interactions energy: -18.638 where: short stacking energy: -18.638 Base-Backbone interact. energy: -0.195 local terms energy: -60.131098 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -2.003 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -90.853965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.853965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.853965 (E_RNA) where: Base-Base interactions energy: -28.670 where: short stacking energy: -28.670 Base-Backbone interact. energy: 1.158 local terms energy: -63.341843 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -68.194779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.194779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.194779 (E_RNA) where: Base-Base interactions energy: -14.893 where: short stacking energy: -14.893 Base-Backbone interact. energy: -0.100 local terms energy: -53.201498 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -81.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.134165 (E_RNA) where: Base-Base interactions energy: -19.146 where: short stacking energy: -17.658 Base-Backbone interact. energy: -0.094 local terms energy: -61.894405 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -67.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.260409 (E_RNA) where: Base-Base interactions energy: -22.071 where: short stacking energy: -21.855 Base-Backbone interact. energy: 0.715 local terms energy: -45.904472 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: 4.715 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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -128.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.867674 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -58.514 Base-Backbone interact. energy: -0.006 local terms energy: -68.921363 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -12.258 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -111.580327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.580327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.580327 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -40.780 Base-Backbone interact. energy: -0.021 local terms energy: -70.879457 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -110.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.691523 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -43.707 Base-Backbone interact. energy: 0.907 local terms energy: -67.891431 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -98.106984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.106984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.106984 (E_RNA) where: Base-Base interactions energy: -37.610 where: short stacking energy: -34.467 Base-Backbone interact. energy: -0.200 local terms energy: -60.296468 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -102.661692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.661692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.661692 (E_RNA) where: Base-Base interactions energy: -34.826 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.067 local terms energy: -67.768388 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -89.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839177 (E_RNA) where: Base-Base interactions energy: -26.436 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.956 local terms energy: -62.446817 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -6.114 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -74.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.340403 (E_RNA) where: Base-Base interactions energy: -21.346 where: short stacking energy: -21.346 Base-Backbone interact. energy: 0.382 local terms energy: -53.376288 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -81.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.432943 (E_RNA) where: Base-Base interactions energy: -20.627 where: short stacking energy: -17.739 Base-Backbone interact. energy: 0.524 local terms energy: -61.330409 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -65.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.931466 (E_RNA) where: Base-Base interactions energy: -9.305 where: short stacking energy: -9.305 Base-Backbone interact. energy: -0.176 local terms energy: -56.450741 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.922 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -81.898049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.898049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898049 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -26.075 Base-Backbone interact. energy: 0.191 local terms energy: -56.013514 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -4.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -116.838001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.838001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.838001 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -47.417 Base-Backbone interact. energy: -0.047 local terms energy: -69.373993 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -118.207418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.207418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.207418 (E_RNA) where: Base-Base interactions energy: -42.454 where: short stacking energy: -42.454 Base-Backbone interact. energy: -0.248 local terms energy: -75.505434 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -106.660197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.660197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.660197 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.002 local terms energy: -71.449635 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -103.475197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.475197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.475197 (E_RNA) where: Base-Base interactions energy: -36.325 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.039 local terms energy: -67.111142 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -100.699913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.699913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.699913 (E_RNA) where: Base-Base interactions energy: -36.702 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.216 local terms energy: -63.781573 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -90.821009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.821009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.821009 (E_RNA) where: Base-Base interactions energy: -26.052 where: short stacking energy: -23.352 Base-Backbone interact. energy: -0.544 local terms energy: -64.224525 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -82.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.717208 (E_RNA) where: Base-Base interactions energy: -26.861 where: short stacking energy: -26.861 Base-Backbone interact. energy: 0.717 local terms energy: -56.573889 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -4.796 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -74.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.337351 (E_RNA) where: Base-Base interactions energy: -25.945 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.194 local terms energy: -48.198236 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -77.094724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.094724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.094724 (E_RNA) where: Base-Base interactions energy: -20.713 where: short stacking energy: -20.713 Base-Backbone interact. energy: -0.151 local terms energy: -56.231623 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -72.351636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.351636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.351636 (E_RNA) where: Base-Base interactions energy: -17.392 where: short stacking energy: -17.392 Base-Backbone interact. energy: -1.477 local terms energy: -53.482477 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -123.350625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.350625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.350625 (E_RNA) where: Base-Base interactions energy: -53.510 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.383 local terms energy: -70.223673 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -10.186 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -109.071204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.071204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.071204 (E_RNA) where: Base-Base interactions energy: -42.102 where: short stacking energy: -42.102 Base-Backbone interact. energy: -0.097 local terms energy: -66.871660 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -107.183878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183878 (E_RNA) where: Base-Base interactions energy: -41.091 where: short stacking energy: -41.091 Base-Backbone interact. energy: -0.007 local terms energy: -66.086123 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -104.525841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525841 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.115 local terms energy: -63.546975 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -8.449 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -94.972316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.972316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.972316 (E_RNA) where: Base-Base interactions energy: -35.702 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.183 local terms energy: -59.087524 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -80.943395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.943395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.943395 (E_RNA) where: Base-Base interactions energy: -22.539 where: short stacking energy: -23.838 Base-Backbone interact. energy: -0.294 local terms energy: -58.110255 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -87.557052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.557052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.557052 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.754 local terms energy: -57.007478 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -78.664096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.664096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.664096 (E_RNA) where: Base-Base interactions energy: -23.984 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.095 local terms energy: -54.584708 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -79.461332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.461332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.461332 (E_RNA) where: Base-Base interactions energy: -22.025 where: short stacking energy: -21.760 Base-Backbone interact. energy: -0.189 local terms energy: -57.246790 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -79.328369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.328369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.328369 (E_RNA) where: Base-Base interactions energy: -25.889 where: short stacking energy: -26.827 Base-Backbone interact. energy: -0.115 local terms energy: -53.324168 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -5.446 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -116.723962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.723962 (E_RNA) where: Base-Base interactions energy: -42.396 where: short stacking energy: -42.396 Base-Backbone interact. energy: -0.077 local terms energy: -74.250983 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -10.630 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -109.998343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.998343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998343 (E_RNA) where: Base-Base interactions energy: -43.544 where: short stacking energy: -43.544 Base-Backbone interact. energy: -0.019 local terms energy: -66.435329 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -10.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -126.068613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068613 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.104 local terms energy: -72.225237 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -122.565475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.565475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.565475 (E_RNA) where: Base-Base interactions energy: -52.670 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.059 local terms energy: -69.836093 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -91.567818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.567818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.567818 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -35.185 Base-Backbone interact. energy: -0.031 local terms energy: -56.352349 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -2.269 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -90.308935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.308935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.308935 (E_RNA) where: Base-Base interactions energy: -25.803 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.227 local terms energy: -64.278833 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -6.249 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -77.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.294356 (E_RNA) where: Base-Base interactions energy: -25.193 where: short stacking energy: -25.939 Base-Backbone interact. energy: 1.248 local terms energy: -53.349924 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -81.030562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.030562 (E_RNA) where: Base-Base interactions energy: -27.314 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.083 local terms energy: -53.634225 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -70.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.123031 (E_RNA) where: Base-Base interactions energy: -21.637 where: short stacking energy: -19.988 Base-Backbone interact. energy: -0.697 local terms energy: -47.789058 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -5.786 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: 291 Temperature: 1.350000 Total energy: -80.403921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.403921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.403921 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.273 local terms energy: -53.020909 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -109.457035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.457035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.457035 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.324 local terms energy: -66.580270 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -3.309 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: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -113.698785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.698785 (E_RNA) where: Base-Base interactions energy: -45.051 where: short stacking energy: -45.051 Base-Backbone interact. energy: -0.118 local terms energy: -68.529344 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -8.639 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: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -112.224314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.224314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.224314 (E_RNA) where: Base-Base interactions energy: -44.962 where: short stacking energy: -42.801 Base-Backbone interact. energy: 0.299 local terms energy: -67.560539 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -11.662 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -106.025289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.025289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025289 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -33.590 Base-Backbone interact. energy: -0.024 local terms energy: -72.411402 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -8.297 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -103.715760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.715760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.715760 (E_RNA) where: Base-Base interactions energy: -36.632 where: short stacking energy: -36.632 Base-Backbone interact. energy: -0.133 local terms energy: -66.950471 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -101.563117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563117 (E_RNA) where: Base-Base interactions energy: -28.560 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.033 local terms energy: -72.970047 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -13.335 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -81.182585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.182585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.182585 (E_RNA) where: Base-Base interactions energy: -21.202 where: short stacking energy: -21.202 Base-Backbone interact. energy: -0.050 local terms energy: -59.930352 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -3.166 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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -81.598365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.598365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.598365 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.090 local terms energy: -49.823022 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -88.280790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.280790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.280790 (E_RNA) where: Base-Base interactions energy: -27.767 where: short stacking energy: -27.767 Base-Backbone interact. energy: -0.113 local terms energy: -60.401017 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -70.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.493086 (E_RNA) where: Base-Base interactions energy: -23.112 where: short stacking energy: -23.112 Base-Backbone interact. energy: -0.426 local terms energy: -46.955566 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -127.252441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.252441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.252441 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.120 local terms energy: -71.884644 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -112.638113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.638113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.638113 (E_RNA) where: Base-Base interactions energy: -40.251 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.011 local terms energy: -72.375707 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.877 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -105.480180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.480180 (E_RNA) where: Base-Base interactions energy: -41.752 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.028 local terms energy: -63.700211 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -95.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.217229 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -35.241 Base-Backbone interact. energy: -0.522 local terms energy: -59.714276 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -7.766 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -106.067353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.067353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.067353 (E_RNA) where: Base-Base interactions energy: -39.105 where: short stacking energy: -34.322 Base-Backbone interact. energy: -0.108 local terms energy: -66.854628 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -11.718 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: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -86.801561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.801561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.801561 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.080 local terms energy: -57.926931 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -85.802700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.802700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.802700 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.137 local terms energy: -55.535283 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -6.920 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: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -73.223129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.223129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.223129 (E_RNA) where: Base-Base interactions energy: -19.023 where: short stacking energy: -17.369 Base-Backbone interact. energy: -0.108 local terms energy: -54.092044 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: 4.050 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -75.852866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.852866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.852866 (E_RNA) where: Base-Base interactions energy: -21.347 where: short stacking energy: -21.347 Base-Backbone interact. energy: -0.042 local terms energy: -54.464222 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -75.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.082582 (E_RNA) where: Base-Base interactions energy: -19.564 where: short stacking energy: -19.564 Base-Backbone interact. energy: -0.032 local terms energy: -55.486888 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -3.957 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: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -120.483538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.483538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.483538 (E_RNA) where: Base-Base interactions energy: -53.363 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.001 local terms energy: -67.119344 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -115.991210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.991210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.991210 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -41.380 Base-Backbone interact. energy: 0.754 local terms energy: -71.860581 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.339 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: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -113.850001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.850001 (E_RNA) where: Base-Base interactions energy: -41.280 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.102 local terms energy: -72.468090 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -13.172 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -93.907584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.907584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907584 (E_RNA) where: Base-Base interactions energy: -31.862 where: short stacking energy: -30.919 Base-Backbone interact. energy: -0.068 local terms energy: -61.976919 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -87.747827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.747827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.747827 (E_RNA) where: Base-Base interactions energy: -28.561 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.401 local terms energy: -58.786420 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -86.062642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.062642 (E_RNA) where: Base-Base interactions energy: -20.673 where: short stacking energy: -20.673 Base-Backbone interact. energy: 0.035 local terms energy: -65.424448 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -5.576 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -86.983779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.983779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.983779 (E_RNA) where: Base-Base interactions energy: -28.692 where: short stacking energy: -28.692 Base-Backbone interact. energy: -0.167 local terms energy: -58.124088 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -5.321 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: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -79.885961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.885961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.885961 (E_RNA) where: Base-Base interactions energy: -28.495 where: short stacking energy: -28.495 Base-Backbone interact. energy: -0.079 local terms energy: -51.312516 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -76.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.146693 (E_RNA) where: Base-Base interactions energy: -24.629 where: short stacking energy: -24.629 Base-Backbone interact. energy: 0.113 local terms energy: -51.631167 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: 0.414 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: 294 Temperature: 1.350000 Total energy: -71.367203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.367203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.367203 (E_RNA) where: Base-Base interactions energy: -16.222 where: short stacking energy: -16.176 Base-Backbone interact. energy: 0.695 local terms energy: -55.840606 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -3.431 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -121.480787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.480787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.480787 (E_RNA) where: Base-Base interactions energy: -48.273 where: short stacking energy: -48.273 Base-Backbone interact. energy: -0.071 local terms energy: -73.136241 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -12.386 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -131.571460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.571460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.571460 (E_RNA) where: Base-Base interactions energy: -55.392 where: short stacking energy: -55.392 Base-Backbone interact. energy: -0.007 local terms energy: -76.172873 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -101.202659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.202659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.202659 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.042 local terms energy: -67.205655 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -103.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497975 (E_RNA) where: Base-Base interactions energy: -37.255 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.188 local terms energy: -66.054966 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -92.747552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.747552 (E_RNA) where: Base-Base interactions energy: -36.169 where: short stacking energy: -36.169 Base-Backbone interact. energy: -0.050 local terms energy: -56.528872 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -10.158 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -3.706 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -88.774308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.774308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.774308 (E_RNA) where: Base-Base interactions energy: -26.985 where: short stacking energy: -26.985 Base-Backbone interact. energy: -0.140 local terms energy: -61.650152 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -1.925 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -86.654327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.654327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.654327 (E_RNA) where: Base-Base interactions energy: -24.820 where: short stacking energy: -24.820 Base-Backbone interact. energy: -0.154 local terms energy: -61.680006 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -80.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.451700 (E_RNA) where: Base-Base interactions energy: -23.312 where: short stacking energy: -23.312 Base-Backbone interact. energy: -0.148 local terms energy: -56.991819 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -4.833 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -75.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.744331 (E_RNA) where: Base-Base interactions energy: -23.028 where: short stacking energy: -23.028 Base-Backbone interact. energy: -0.589 local terms energy: -52.126810 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -5.102 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -5.349 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -67.023230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.023230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.023230 (E_RNA) where: Base-Base interactions energy: -14.390 where: short stacking energy: -12.535 Base-Backbone interact. energy: -0.033 local terms energy: -52.599468 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: 0.559 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -130.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380917 (E_RNA) where: Base-Base interactions energy: -49.514 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.091 local terms energy: -80.775702 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -114.170601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.170601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.170601 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.001 local terms energy: -67.176653 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -14.858 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -103.402822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.402822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.402822 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -39.446 Base-Backbone interact. energy: -0.010 local terms energy: -63.947041 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -96.658885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.658885 (E_RNA) where: Base-Base interactions energy: -41.299 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.056 local terms energy: -55.303845 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -5.453 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -119.201110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.201110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.201110 (E_RNA) where: Base-Base interactions energy: -46.698 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.053 local terms energy: -72.450094 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -15.706 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -94.472841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.472841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.472841 (E_RNA) where: Base-Base interactions energy: -34.305 where: short stacking energy: -34.193 Base-Backbone interact. energy: 0.967 local terms energy: -61.134031 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -8.863 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -88.152509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.152509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.152509 (E_RNA) where: Base-Base interactions energy: -24.469 where: short stacking energy: -24.669 Base-Backbone interact. energy: -0.130 local terms energy: -63.553527 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -7.852 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: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -79.022045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.022045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.022045 (E_RNA) where: Base-Base interactions energy: -22.011 where: short stacking energy: -22.011 Base-Backbone interact. energy: -0.860 local terms energy: -56.150653 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -72.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.222773 (E_RNA) where: Base-Base interactions energy: -22.170 where: short stacking energy: -22.858 Base-Backbone interact. energy: -0.133 local terms energy: -49.919640 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -66.766949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.766949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.766949 (E_RNA) where: Base-Base interactions energy: -23.304 where: short stacking energy: -20.274 Base-Backbone interact. energy: -0.039 local terms energy: -43.424430 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -116.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.381074 (E_RNA) where: Base-Base interactions energy: -45.506 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.021 local terms energy: -70.853234 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -6.371 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -116.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.445273 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.178 local terms energy: -72.423703 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -10.546 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: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -115.010111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.010111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.010111 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.083 local terms energy: -63.020433 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -8.572 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -103.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959591 (E_RNA) where: Base-Base interactions energy: -37.324 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.230 local terms energy: -66.405883 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -7.021 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: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -93.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.395909 (E_RNA) where: Base-Base interactions energy: -30.327 where: short stacking energy: -30.327 Base-Backbone interact. energy: 1.723 local terms energy: -64.792100 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -90.248024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248024 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -33.226 Base-Backbone interact. energy: -0.061 local terms energy: -56.960193 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -8.847 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -86.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.544745 (E_RNA) where: Base-Base interactions energy: -24.260 where: short stacking energy: -18.580 Base-Backbone interact. energy: -0.044 local terms energy: -62.240532 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -85.998675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.998675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.998675 (E_RNA) where: Base-Base interactions energy: -28.506 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.080 local terms energy: -57.413135 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -0.628 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -72.705443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.705443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.705443 (E_RNA) where: Base-Base interactions energy: -20.200 where: short stacking energy: -17.181 Base-Backbone interact. energy: -0.103 local terms energy: -52.402286 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: 1.076 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -73.833865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.833865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.833865 (E_RNA) where: Base-Base interactions energy: -17.917 where: short stacking energy: -17.917 Base-Backbone interact. energy: 0.619 local terms energy: -56.536157 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -4.643 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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -120.917293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.917293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.917293 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.013 local terms energy: -71.123059 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -107.707173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.707173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.707173 (E_RNA) where: Base-Base interactions energy: -38.958 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.116 local terms energy: -68.632599 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -105.201150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.201150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.201150 (E_RNA) where: Base-Base interactions energy: -31.818 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.127 local terms energy: -73.256192 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -11.795 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -92.072229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.072229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.072229 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -23.739 Base-Backbone interact. energy: -0.093 local terms energy: -58.800948 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: 1.311 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -86.691512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.691512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.691512 (E_RNA) where: Base-Base interactions energy: -36.744 where: short stacking energy: -34.380 Base-Backbone interact. energy: 0.522 local terms energy: -50.469357 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -89.839890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.839890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.839890 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -34.467 Base-Backbone interact. energy: -0.057 local terms energy: -55.315458 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -84.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.238526 (E_RNA) where: Base-Base interactions energy: -27.411 where: short stacking energy: -26.311 Base-Backbone interact. energy: -0.195 local terms energy: -56.631656 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -80.298609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.298609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.298609 (E_RNA) where: Base-Base interactions energy: -27.038 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.300 local terms energy: -52.961000 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -2.997 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -76.047392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.047392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.047392 (E_RNA) where: Base-Base interactions energy: -16.658 where: short stacking energy: -16.658 Base-Backbone interact. energy: -0.052 local terms energy: -59.336952 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -76.972878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.972878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.972878 (E_RNA) where: Base-Base interactions energy: -23.908 where: short stacking energy: -24.201 Base-Backbone interact. energy: -0.339 local terms energy: -52.725907 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -0.520 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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -112.928918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.928918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.928918 (E_RNA) where: Base-Base interactions energy: -40.520 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.135 local terms energy: -72.274063 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -11.685 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -116.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.481581 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.135 local terms energy: -65.089170 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -106.670012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670012 (E_RNA) where: Base-Base interactions energy: -43.111 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.081 local terms energy: -63.477986 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -5.995 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -99.824047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.824047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.824047 (E_RNA) where: Base-Base interactions energy: -36.567 where: short stacking energy: -36.490 Base-Backbone interact. energy: -0.066 local terms energy: -63.190811 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -95.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678513 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.160 local terms energy: -57.345893 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -3.146 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -87.264188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.264188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.264188 (E_RNA) where: Base-Base interactions energy: -26.758 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.045 local terms energy: -60.461480 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -87.153348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.153348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.153348 (E_RNA) where: Base-Base interactions energy: -25.896 where: short stacking energy: -25.896 Base-Backbone interact. energy: -0.097 local terms energy: -61.160439 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -1.212 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: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -71.789086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.789086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.789086 (E_RNA) where: Base-Base interactions energy: -23.199 where: short stacking energy: -21.172 Base-Backbone interact. energy: 2.076 local terms energy: -50.666368 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: 3.124 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -75.793214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.793214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.793214 (E_RNA) where: Base-Base interactions energy: -21.027 where: short stacking energy: -19.768 Base-Backbone interact. energy: -0.098 local terms energy: -54.667461 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -0.400 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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -69.889886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.889886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.889886 (E_RNA) where: Base-Base interactions energy: -24.055 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.092 local terms energy: -45.742489 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.532 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -108.800870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.800870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.800870 (E_RNA) where: Base-Base interactions energy: -49.080 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.035 local terms energy: -59.686373 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -116.886623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.886623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.886623 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -35.447 Base-Backbone interact. energy: -1.153 local terms energy: -76.221250 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.538 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -108.272395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.272395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.272395 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -36.815 Base-Backbone interact. energy: -0.376 local terms energy: -70.051144 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -11.316 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -100.535771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.535771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.535771 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -36.577 Base-Backbone interact. energy: -0.050 local terms energy: -61.342524 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -92.668955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.668955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.668955 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.546 local terms energy: -64.146205 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -4.119 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -92.470751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.470751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.470751 (E_RNA) where: Base-Base interactions energy: -30.284 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.055 local terms energy: -62.131662 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -6.224 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: 300 Temperature: 1.200000 Total energy: -81.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.876017 (E_RNA) where: Base-Base interactions energy: -20.613 where: short stacking energy: -18.424 Base-Backbone interact. energy: -0.031 local terms energy: -61.231917 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -10.248 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -73.971193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.971193 (E_RNA) where: Base-Base interactions energy: -14.417 where: short stacking energy: -14.417 Base-Backbone interact. energy: -0.232 local terms energy: -59.322368 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -4.094 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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -77.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.551286 (E_RNA) where: Base-Base interactions energy: -25.264 where: short stacking energy: -22.566 Base-Backbone interact. energy: -0.103 local terms energy: -52.184221 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -67.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.583539 (E_RNA) where: Base-Base interactions energy: -27.777 where: short stacking energy: -27.777 Base-Backbone interact. energy: 1.301 local terms energy: -41.107402 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -6.845 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: 6.463 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -129.914893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914893 (E_RNA) where: Base-Base interactions energy: -55.267 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.133 local terms energy: -74.514414 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.910 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -107.346569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.346569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.346569 (E_RNA) where: Base-Base interactions energy: -33.568 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.030 local terms energy: -73.749079 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -8.030 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -108.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678991 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -42.649 Base-Backbone interact. energy: -0.005 local terms energy: -66.025077 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -6.767 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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -86.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866705 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.410 local terms energy: -51.161479 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -2.003 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -102.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083281 (E_RNA) where: Base-Base interactions energy: -36.691 where: short stacking energy: -36.691 Base-Backbone interact. energy: -0.152 local terms energy: -65.240871 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -12.676 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -94.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.283917 (E_RNA) where: Base-Base interactions energy: -33.701 where: short stacking energy: -34.291 Base-Backbone interact. energy: -1.594 local terms energy: -58.988579 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -87.783365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.783365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.783365 (E_RNA) where: Base-Base interactions energy: -30.584 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.691 local terms energy: -56.508717 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -81.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.713468 (E_RNA) where: Base-Base interactions energy: -25.254 where: short stacking energy: -25.254 Base-Backbone interact. energy: -0.213 local terms energy: -56.246426 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -74.327870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.327870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.327870 (E_RNA) where: Base-Base interactions energy: -22.046 where: short stacking energy: -20.563 Base-Backbone interact. energy: -0.327 local terms energy: -51.955455 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -64.245321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.245321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.245321 (E_RNA) where: Base-Base interactions energy: -19.778 where: short stacking energy: -16.407 Base-Backbone interact. energy: -0.250 local terms energy: -44.217365 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -8.319 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: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -127.328533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328533 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -48.057 Base-Backbone interact. energy: -0.318 local terms energy: -78.953376 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -114.894530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.894530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.894530 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.142 local terms energy: -62.858916 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -8.353 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -105.423766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.423766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.423766 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -41.550 Base-Backbone interact. energy: -0.082 local terms energy: -63.791734 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -108.314134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.314134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.314134 (E_RNA) where: Base-Base interactions energy: -35.474 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.098 local terms energy: -72.742735 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -88.477462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.477462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.477462 (E_RNA) where: Base-Base interactions energy: -29.902 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.267 local terms energy: -58.308525 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -86.107264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.107264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.107264 (E_RNA) where: Base-Base interactions energy: -33.626 where: short stacking energy: -33.626 Base-Backbone interact. energy: -0.260 local terms energy: -52.220630 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -6.776 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -88.483779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.483779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.483779 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.243 local terms energy: -56.022667 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -3.790 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -85.085295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.085295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.085295 (E_RNA) where: Base-Base interactions energy: -26.667 where: short stacking energy: -26.667 Base-Backbone interact. energy: 0.048 local terms energy: -58.465742 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -80.983327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.983327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.983327 (E_RNA) where: Base-Base interactions energy: -22.614 where: short stacking energy: -22.481 Base-Backbone interact. energy: -0.072 local terms energy: -58.297889 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -81.011213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.011213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.011213 (E_RNA) where: Base-Base interactions energy: -29.919 where: short stacking energy: -29.919 Base-Backbone interact. energy: -0.006 local terms energy: -51.086768 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -110.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972312 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.917 local terms energy: -69.718447 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -5.287 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -116.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747604 (E_RNA) where: Base-Base interactions energy: -48.935 where: short stacking energy: -47.962 Base-Backbone interact. energy: 1.267 local terms energy: -69.079865 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -111.562828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.562828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.562828 (E_RNA) where: Base-Base interactions energy: -41.160 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.386 local terms energy: -70.016464 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -97.465907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.465907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.465907 (E_RNA) where: Base-Base interactions energy: -34.943 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.188 local terms energy: -62.335345 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -5.767 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -89.909281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.909281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.909281 (E_RNA) where: Base-Base interactions energy: -29.785 where: short stacking energy: -29.785 Base-Backbone interact. energy: 0.408 local terms energy: -60.532465 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -3.576 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -103.984762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.984762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.984762 (E_RNA) where: Base-Base interactions energy: -29.114 where: short stacking energy: -29.144 Base-Backbone interact. energy: -1.206 local terms energy: -73.664863 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -5.817 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -83.168247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.168247 (E_RNA) where: Base-Base interactions energy: -31.604 where: short stacking energy: -31.804 Base-Backbone interact. energy: 1.002 local terms energy: -52.566124 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -78.935136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.935136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.935136 (E_RNA) where: Base-Base interactions energy: -20.413 where: short stacking energy: -20.327 Base-Backbone interact. energy: 0.103 local terms energy: -58.625133 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -7.031 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: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -74.929109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.929109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.929109 (E_RNA) where: Base-Base interactions energy: -27.573 where: short stacking energy: -26.832 Base-Backbone interact. energy: 2.408 local terms energy: -49.764002 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -0.746 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -68.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.457452 (E_RNA) where: Base-Base interactions energy: -16.637 where: short stacking energy: -16.637 Base-Backbone interact. energy: 0.366 local terms energy: -52.186839 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -4.833 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -124.611606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.611606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.611606 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.034 local terms energy: -73.971724 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -14.429 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -107.197694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.197694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.197694 (E_RNA) where: Base-Base interactions energy: -38.125 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.183 local terms energy: -68.889898 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -103.060948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.060948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.060948 (E_RNA) where: Base-Base interactions energy: -36.504 where: short stacking energy: -36.504 Base-Backbone interact. energy: 0.127 local terms energy: -66.684477 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -7.720 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -98.478786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.478786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.478786 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -36.109 Base-Backbone interact. energy: -1.204 local terms energy: -57.308783 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -4.668 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -93.153943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.153943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.153943 (E_RNA) where: Base-Base interactions energy: -34.592 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.196 local terms energy: -58.366179 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -7.948 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -99.268937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.268937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.268937 (E_RNA) where: Base-Base interactions energy: -41.266 where: short stacking energy: -41.266 Base-Backbone interact. energy: -0.235 local terms energy: -57.768616 where: bonds (distance) C4'-P energy: -8.262 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -7.341 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -84.688165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.688165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.688165 (E_RNA) where: Base-Base interactions energy: -30.756 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.073 local terms energy: -53.859217 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -9.916 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: 304 Temperature: 1.250000 Total energy: -74.336872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.336872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.336872 (E_RNA) where: Base-Base interactions energy: -19.005 where: short stacking energy: -19.005 Base-Backbone interact. energy: -0.095 local terms energy: -55.236947 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -72.765224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.765224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.765224 (E_RNA) where: Base-Base interactions energy: -25.120 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.177 local terms energy: -47.468571 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -2.311 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: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -73.212852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.212852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.212852 (E_RNA) where: Base-Base interactions energy: -22.492 where: short stacking energy: -21.514 Base-Backbone interact. energy: -0.024 local terms energy: -50.696537 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -0.599 tors. eta vs tors. theta energy: -3.688 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -119.974709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.974709 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.026 local terms energy: -71.938597 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -107.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575304 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -35.721 Base-Backbone interact. energy: -0.369 local terms energy: -71.485716 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -10.500 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -109.822837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.822837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.822837 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -39.662 Base-Backbone interact. energy: -0.182 local terms energy: -66.700851 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -8.462 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -108.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.344003 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.057 local terms energy: -64.770564 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -11.771 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: 305 Temperature: 1.100000 Total energy: -100.251835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.251835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.251835 (E_RNA) where: Base-Base interactions energy: -31.429 where: short stacking energy: -31.429 Base-Backbone interact. energy: -0.012 local terms energy: -68.810700 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -101.724599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724599 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.051 local terms energy: -61.862074 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -12.335 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -81.385764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.385764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.385764 (E_RNA) where: Base-Base interactions energy: -21.449 where: short stacking energy: -21.449 Base-Backbone interact. energy: -0.012 local terms energy: -59.924089 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -85.071301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.071301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.071301 (E_RNA) where: Base-Base interactions energy: -29.941 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.271 local terms energy: -54.859293 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -71.712148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.712148 (E_RNA) where: Base-Base interactions energy: -19.273 where: short stacking energy: -19.273 Base-Backbone interact. energy: -0.128 local terms energy: -52.311107 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -72.106940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.106940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.106940 (E_RNA) where: Base-Base interactions energy: -27.123 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.120 local terms energy: -44.864228 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -9.608 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -116.085690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.085690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.085690 (E_RNA) where: Base-Base interactions energy: -42.405 where: short stacking energy: -41.736 Base-Backbone interact. energy: 1.027 local terms energy: -74.707357 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -115.115502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115502 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.001 local terms energy: -79.871628 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -12.797 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -117.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.657572 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -48.358 Base-Backbone interact. energy: -0.068 local terms energy: -69.731190 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -110.214887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.214887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.214887 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.152 local terms energy: -70.889143 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -11.829 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -90.872287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.872287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.872287 (E_RNA) where: Base-Base interactions energy: -29.147 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.970 local terms energy: -60.755203 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -5.257 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: 306 Temperature: 1.150000 Total energy: -90.779103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.779103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.779103 (E_RNA) where: Base-Base interactions energy: -27.523 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.004 local terms energy: -63.251710 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -11.250 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -86.235188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.235188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.235188 (E_RNA) where: Base-Base interactions energy: -24.945 where: short stacking energy: -24.945 Base-Backbone interact. energy: -0.007 local terms energy: -61.282801 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -9.330 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -86.663072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.663072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.663072 (E_RNA) where: Base-Base interactions energy: -30.776 where: short stacking energy: -30.776 Base-Backbone interact. energy: -0.039 local terms energy: -55.847365 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -75.107393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.107393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.107393 (E_RNA) where: Base-Base interactions energy: -17.490 where: short stacking energy: -16.880 Base-Backbone interact. energy: -0.231 local terms energy: -57.386397 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.300 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -71.686792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.686792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.686792 (E_RNA) where: Base-Base interactions energy: -16.544 where: short stacking energy: -16.544 Base-Backbone interact. energy: -0.003 local terms energy: -55.140065 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -138.181865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.181865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.181865 (E_RNA) where: Base-Base interactions energy: -61.602 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.106 local terms energy: -76.473914 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -113.077166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.077166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.077166 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -40.904 Base-Backbone interact. energy: -0.094 local terms energy: -68.052715 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -99.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875129 (E_RNA) where: Base-Base interactions energy: -30.875 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.170 local terms energy: -68.830194 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -101.843318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.843318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.843318 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -35.033 Base-Backbone interact. energy: -0.057 local terms energy: -67.240940 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -9.225 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -94.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.743779 (E_RNA) where: Base-Base interactions energy: -37.691 where: short stacking energy: -37.078 Base-Backbone interact. energy: -0.199 local terms energy: -56.853516 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -5.467 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -83.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.809548 (E_RNA) where: Base-Base interactions energy: -24.566 where: short stacking energy: -23.426 Base-Backbone interact. energy: 1.658 local terms energy: -60.902112 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -1.312 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: 307 Temperature: 1.200000 Total energy: -92.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146456 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.051 local terms energy: -56.244354 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -76.132989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.132989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.132989 (E_RNA) where: Base-Base interactions energy: -22.190 where: short stacking energy: -22.190 Base-Backbone interact. energy: 1.838 local terms energy: -55.780372 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -1.067 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -71.500764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.500764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.500764 (E_RNA) where: Base-Base interactions energy: -12.501 where: short stacking energy: -11.862 Base-Backbone interact. energy: -1.121 local terms energy: -57.878470 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -12.740 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -71.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.054185 (E_RNA) where: Base-Base interactions energy: -23.414 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.406 local terms energy: -47.234502 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -120.422744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.422744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.422744 (E_RNA) where: Base-Base interactions energy: -41.770 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.068 local terms energy: -78.584231 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -101.654038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.654038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.654038 (E_RNA) where: Base-Base interactions energy: -27.559 where: short stacking energy: -22.961 Base-Backbone interact. energy: -0.119 local terms energy: -73.976037 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -102.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874151 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.075 local terms energy: -63.350793 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -7.650 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: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -97.918396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.918396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.918396 (E_RNA) where: Base-Base interactions energy: -34.418 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.092 local terms energy: -63.408658 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -90.733710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.733710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.733710 (E_RNA) where: Base-Base interactions energy: -33.514 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.236 local terms energy: -56.983428 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -93.506752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.506752 (E_RNA) where: Base-Base interactions energy: -33.713 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.242 local terms energy: -59.551804 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -5.949 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -86.174081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.174081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.174081 (E_RNA) where: Base-Base interactions energy: -28.808 where: short stacking energy: -28.808 Base-Backbone interact. energy: -0.311 local terms energy: -57.055124 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -72.552720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.552720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.552720 (E_RNA) where: Base-Base interactions energy: -20.602 where: short stacking energy: -20.602 Base-Backbone interact. energy: 0.014 local terms energy: -51.964193 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: 3.765 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -85.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.095068 (E_RNA) where: Base-Base interactions energy: -27.909 where: short stacking energy: -24.262 Base-Backbone interact. energy: -0.065 local terms energy: -57.120853 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -5.874 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -78.877731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.877731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.877731 (E_RNA) where: Base-Base interactions energy: -25.909 where: short stacking energy: -23.254 Base-Backbone interact. energy: -0.159 local terms energy: -52.809444 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -3.040 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -115.119156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.119156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.119156 (E_RNA) where: Base-Base interactions energy: -41.312 where: short stacking energy: -41.312 Base-Backbone interact. energy: -0.204 local terms energy: -73.602713 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -12.325 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -113.496639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.496639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.496639 (E_RNA) where: Base-Base interactions energy: -45.488 where: short stacking energy: -45.488 Base-Backbone interact. energy: -0.028 local terms energy: -67.979897 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -105.097871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.097871 (E_RNA) where: Base-Base interactions energy: -40.131 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.343 local terms energy: -64.623778 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -100.766137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.766137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.766137 (E_RNA) where: Base-Base interactions energy: -36.157 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.079 local terms energy: -64.529575 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -85.749941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.749941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749941 (E_RNA) where: Base-Base interactions energy: -20.821 where: short stacking energy: -20.821 Base-Backbone interact. energy: -0.224 local terms energy: -64.704657 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -90.444851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.444851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444851 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.146 local terms energy: -54.604098 where: bonds (distance) C4'-P energy: -8.035 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -88.625422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.625422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625422 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.008 local terms energy: -56.408818 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -82.927789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.927789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.927789 (E_RNA) where: Base-Base interactions energy: -28.232 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.010 local terms energy: -54.685648 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -80.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.235639 (E_RNA) where: Base-Base interactions energy: -28.763 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.286 local terms energy: -51.186188 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -1.231 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -72.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.089541 (E_RNA) where: Base-Base interactions energy: -18.396 where: short stacking energy: -18.046 Base-Backbone interact. energy: -0.156 local terms energy: -53.536885 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -106.072946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072946 (E_RNA) where: Base-Base interactions energy: -38.400 where: short stacking energy: -38.307 Base-Backbone interact. energy: -0.211 local terms energy: -67.461949 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -122.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.735025 (E_RNA) where: Base-Base interactions energy: -49.758 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.225 local terms energy: -72.752778 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -105.614172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.614172 (E_RNA) where: Base-Base interactions energy: -37.893 where: short stacking energy: -37.893 Base-Backbone interact. energy: 1.267 local terms energy: -68.988776 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -112.933252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.933252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.933252 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.095 local terms energy: -68.925503 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -111.533463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.533463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.533463 (E_RNA) where: Base-Base interactions energy: -39.678 where: short stacking energy: -39.678 Base-Backbone interact. energy: -0.080 local terms energy: -71.775931 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -10.346 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -85.837447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.837447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.837447 (E_RNA) where: Base-Base interactions energy: -28.151 where: short stacking energy: -28.827 Base-Backbone interact. energy: 0.236 local terms energy: -57.922574 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -5.736 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: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -92.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.485184 (E_RNA) where: Base-Base interactions energy: -37.540 where: short stacking energy: -37.540 Base-Backbone interact. energy: -0.194 local terms energy: -54.751230 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -6.477 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -79.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.671584 (E_RNA) where: Base-Base interactions energy: -32.564 where: short stacking energy: -29.856 Base-Backbone interact. energy: 0.108 local terms energy: -47.215627 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -81.548562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548562 (E_RNA) where: Base-Base interactions energy: -27.110 where: short stacking energy: -24.770 Base-Backbone interact. energy: -0.018 local terms energy: -54.420498 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: 1.161 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -69.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.386295 (E_RNA) where: Base-Base interactions energy: -19.162 where: short stacking energy: -19.162 Base-Backbone interact. energy: -0.249 local terms energy: -49.975185 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -127.842852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.842852 (E_RNA) where: Base-Base interactions energy: -53.131 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.202 local terms energy: -74.509640 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -116.899093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.899093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.899093 (E_RNA) where: Base-Base interactions energy: -41.011 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.104 local terms energy: -75.783852 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -11.759 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -108.902010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902010 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.205 local terms energy: -60.826419 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -10.086 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -98.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401627 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.128 local terms energy: -62.253578 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -107.012966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012966 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -37.667 Base-Backbone interact. energy: 1.943 local terms energy: -71.289114 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -11.218 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -101.652515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.652515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.652515 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.014 local terms energy: -63.421382 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -8.665 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -78.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.440844 (E_RNA) where: Base-Base interactions energy: -17.226 where: short stacking energy: -17.226 Base-Backbone interact. energy: -0.782 local terms energy: -60.433214 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -76.018074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.018074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.018074 (E_RNA) where: Base-Base interactions energy: -26.059 where: short stacking energy: -25.727 Base-Backbone interact. energy: 0.038 local terms energy: -49.997695 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -10.102 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -3.560 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -80.956465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.956465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.956465 (E_RNA) where: Base-Base interactions energy: -26.008 where: short stacking energy: -26.008 Base-Backbone interact. energy: -0.946 local terms energy: -54.002005 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -78.965532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.965532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.965532 (E_RNA) where: Base-Base interactions energy: -31.713 where: short stacking energy: -31.387 Base-Backbone interact. energy: 2.009 local terms energy: -49.261866 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -130.156967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156967 (E_RNA) where: Base-Base interactions energy: -49.383 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.204 local terms energy: -80.570158 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -101.554442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.554442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.554442 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -38.268 Base-Backbone interact. energy: -0.027 local terms energy: -63.259118 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -96.923375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.923375 (E_RNA) where: Base-Base interactions energy: -30.168 where: short stacking energy: -29.146 Base-Backbone interact. energy: -0.089 local terms energy: -66.666402 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -7.890 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -92.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508370 (E_RNA) where: Base-Base interactions energy: -33.550 where: short stacking energy: -32.882 Base-Backbone interact. energy: 1.635 local terms energy: -60.592802 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -90.911284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.911284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.911284 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -34.976 Base-Backbone interact. energy: -0.101 local terms energy: -55.834656 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -91.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.217089 (E_RNA) where: Base-Base interactions energy: -34.598 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.084 local terms energy: -56.534947 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -86.766112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.766112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.766112 (E_RNA) where: Base-Base interactions energy: -30.377 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.076 local terms energy: -56.312589 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -79.553788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.553788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.553788 (E_RNA) where: Base-Base interactions energy: -31.743 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.391 local terms energy: -47.419839 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -79.714399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.714399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.714399 (E_RNA) where: Base-Base interactions energy: -16.141 where: short stacking energy: -15.723 Base-Backbone interact. energy: 0.048 local terms energy: -63.621815 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -0.663 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -70.828403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.828403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.828403 (E_RNA) where: Base-Base interactions energy: -15.103 where: short stacking energy: -15.103 Base-Backbone interact. energy: -0.426 local terms energy: -55.299409 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -4.888 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -122.685882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.685882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.685882 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.697 local terms energy: -70.769681 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -118.647911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.647911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.647911 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -51.566 Base-Backbone interact. energy: -0.007 local terms energy: -67.074851 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -100.176983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.176983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.176983 (E_RNA) where: Base-Base interactions energy: -30.320 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.095 local terms energy: -69.762501 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -99.541100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.541100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541100 (E_RNA) where: Base-Base interactions energy: -39.141 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.043 local terms energy: -60.356639 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -6.292 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: 313 Temperature: 1.100000 Total energy: -93.537414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.537414 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -34.803 Base-Backbone interact. energy: -1.185 local terms energy: -57.548917 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -95.536095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.536095 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -28.882 Base-Backbone interact. energy: 0.623 local terms energy: -63.121711 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -81.317922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.317922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.317922 (E_RNA) where: Base-Base interactions energy: -23.493 where: short stacking energy: -23.493 Base-Backbone interact. energy: -0.082 local terms energy: -57.742655 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -75.075836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.075836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.075836 (E_RNA) where: Base-Base interactions energy: -21.475 where: short stacking energy: -21.475 Base-Backbone interact. energy: -0.232 local terms energy: -53.369245 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -67.525216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.525216 (E_RNA) where: Base-Base interactions energy: -23.467 where: short stacking energy: -20.875 Base-Backbone interact. energy: -0.222 local terms energy: -43.836386 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 6.551 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: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -81.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.883249 (E_RNA) where: Base-Base interactions energy: -20.660 where: short stacking energy: -20.660 Base-Backbone interact. energy: 0.366 local terms energy: -61.588347 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -124.421499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.421499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.421499 (E_RNA) where: Base-Base interactions energy: -48.155 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.017 local terms energy: -76.249167 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -111.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.397553 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -41.687 Base-Backbone interact. energy: 0.103 local terms energy: -69.814223 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -110.213676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.213676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.213676 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.207 local terms energy: -70.776995 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -104.921840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.921840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.921840 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -41.389 Base-Backbone interact. energy: -0.102 local terms energy: -63.625531 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -100.862913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.862913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.862913 (E_RNA) where: Base-Base interactions energy: -37.952 where: short stacking energy: -37.952 Base-Backbone interact. energy: -0.056 local terms energy: -62.854394 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -9.853 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -95.599228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.599228 (E_RNA) where: Base-Base interactions energy: -31.768 where: short stacking energy: -29.195 Base-Backbone interact. energy: 0.118 local terms energy: -63.949157 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -3.504 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -89.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.944702 (E_RNA) where: Base-Base interactions energy: -22.202 where: short stacking energy: -22.433 Base-Backbone interact. energy: -1.029 local terms energy: -66.713636 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -6.292 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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -77.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.059997 (E_RNA) where: Base-Base interactions energy: -24.566 where: short stacking energy: -24.566 Base-Backbone interact. energy: -2.437 local terms energy: -50.056852 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -1.925 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -69.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.861557 (E_RNA) where: Base-Base interactions energy: -21.238 where: short stacking energy: -17.354 Base-Backbone interact. energy: -1.004 local terms energy: -47.619550 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -8.369 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -65.189068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.189068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.189068 (E_RNA) where: Base-Base interactions energy: -18.575 where: short stacking energy: -19.012 Base-Backbone interact. energy: -0.232 local terms energy: -46.382248 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -125.740943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.740943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.740943 (E_RNA) where: Base-Base interactions energy: -51.800 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.088 local terms energy: -73.852906 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -111.490860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.490860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.490860 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -41.617 Base-Backbone interact. energy: -0.112 local terms energy: -69.762434 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -103.413604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.413604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.413604 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.189 local terms energy: -63.879519 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -107.387393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387393 (E_RNA) where: Base-Base interactions energy: -41.149 where: short stacking energy: -41.149 Base-Backbone interact. energy: 0.074 local terms energy: -66.311726 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -97.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868202 (E_RNA) where: Base-Base interactions energy: -34.620 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.257 local terms energy: -62.990257 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -94.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.509697 (E_RNA) where: Base-Base interactions energy: -31.002 where: short stacking energy: -30.665 Base-Backbone interact. energy: 0.542 local terms energy: -64.049235 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -4.272 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: 315 Temperature: 1.200000 Total energy: -86.547493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547493 (E_RNA) where: Base-Base interactions energy: -22.768 where: short stacking energy: -23.668 Base-Backbone interact. energy: 0.315 local terms energy: -64.095010 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.298 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -73.518032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.518032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.518032 (E_RNA) where: Base-Base interactions energy: -17.838 where: short stacking energy: -17.838 Base-Backbone interact. energy: 0.307 local terms energy: -55.986933 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -4.544 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -68.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.623999 (E_RNA) where: Base-Base interactions energy: -19.088 where: short stacking energy: -19.088 Base-Backbone interact. energy: -0.266 local terms energy: -49.269826 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -69.850885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.850885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.850885 (E_RNA) where: Base-Base interactions energy: -17.095 where: short stacking energy: -17.095 Base-Backbone interact. energy: -0.674 local terms energy: -52.081403 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -116.026882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.026882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.026882 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -42.933 Base-Backbone interact. energy: -1.273 local terms energy: -71.820809 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -135.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.640167 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.026 local terms energy: -76.889514 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -104.152104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.152104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.152104 (E_RNA) where: Base-Base interactions energy: -35.006 where: short stacking energy: -35.006 Base-Backbone interact. energy: -0.084 local terms energy: -69.061502 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -104.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.167246 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.094 local terms energy: -52.167931 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -87.480317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.480317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.480317 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -33.477 Base-Backbone interact. energy: -0.130 local terms energy: -51.761012 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -91.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.955695 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.124 local terms energy: -59.892035 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -87.772396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.772396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.772396 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.114 local terms energy: -55.274300 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -82.419750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.419750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.419750 (E_RNA) where: Base-Base interactions energy: -20.888 where: short stacking energy: -20.888 Base-Backbone interact. energy: -0.012 local terms energy: -61.519675 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -0.984 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -71.065779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.065779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.065779 (E_RNA) where: Base-Base interactions energy: -19.126 where: short stacking energy: -19.516 Base-Backbone interact. energy: 0.055 local terms energy: -51.994667 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -72.172924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.172924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.172924 (E_RNA) where: Base-Base interactions energy: -21.788 where: short stacking energy: -21.788 Base-Backbone interact. energy: -0.095 local terms energy: -50.290395 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -117.062831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.062831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.062831 (E_RNA) where: Base-Base interactions energy: -41.900 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.064 local terms energy: -75.098400 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -114.142887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.142887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.142887 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -44.755 Base-Backbone interact. energy: -0.025 local terms energy: -69.362414 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -10.909 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -106.431807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.431807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.431807 (E_RNA) where: Base-Base interactions energy: -40.325 where: short stacking energy: -40.325 Base-Backbone interact. energy: -0.144 local terms energy: -65.962234 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -11.326 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -97.461818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.461818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.461818 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.284 local terms energy: -64.909075 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -8.281 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -86.988253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.988253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.988253 (E_RNA) where: Base-Base interactions energy: -28.172 where: short stacking energy: -29.037 Base-Backbone interact. energy: 0.918 local terms energy: -59.734232 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -3.835 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -82.823254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.823254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.823254 (E_RNA) where: Base-Base interactions energy: -25.647 where: short stacking energy: -21.608 Base-Backbone interact. energy: -0.102 local terms energy: -57.074734 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -5.323 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -80.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.991181 (E_RNA) where: Base-Base interactions energy: -19.866 where: short stacking energy: -18.041 Base-Backbone interact. energy: -0.202 local terms energy: -60.923364 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -9.672 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -78.328207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.328207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.328207 (E_RNA) where: Base-Base interactions energy: -25.575 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.037 local terms energy: -52.716287 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -6.888 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: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -75.784599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.784599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.784599 (E_RNA) where: Base-Base interactions energy: -24.404 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.471 local terms energy: -50.909399 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -74.858345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.858345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.858345 (E_RNA) where: Base-Base interactions energy: -11.819 where: short stacking energy: -11.406 Base-Backbone interact. energy: -0.067 local terms energy: -62.972836 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -3.014 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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -121.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.074636 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -49.999 Base-Backbone interact. energy: 0.504 local terms energy: -71.579627 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -10.913 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -111.577885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.577885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.577885 (E_RNA) where: Base-Base interactions energy: -43.598 where: short stacking energy: -43.598 Base-Backbone interact. energy: 0.783 local terms energy: -68.763198 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -98.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.778431 (E_RNA) where: Base-Base interactions energy: -31.957 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.050 local terms energy: -66.771482 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -6.224 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: 318 Temperature: 1.050000 Total energy: -113.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.572578 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -40.479 Base-Backbone interact. energy: -0.114 local terms energy: -72.979881 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -97.357221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.357221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.357221 (E_RNA) where: Base-Base interactions energy: -33.275 where: short stacking energy: -33.275 Base-Backbone interact. energy: -0.003 local terms energy: -64.079096 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -82.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.576790 (E_RNA) where: Base-Base interactions energy: -26.856 where: short stacking energy: -26.856 Base-Backbone interact. energy: -0.006 local terms energy: -55.715214 where: bonds (distance) C4'-P energy: -8.126 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -93.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.358191 (E_RNA) where: Base-Base interactions energy: -36.393 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.936 local terms energy: -56.029180 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -87.884334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.884334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.884334 (E_RNA) where: Base-Base interactions energy: -27.783 where: short stacking energy: -27.783 Base-Backbone interact. energy: 1.402 local terms energy: -61.503154 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -12.316 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: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -73.824673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.824673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.824673 (E_RNA) where: Base-Base interactions energy: -22.279 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.045 local terms energy: -51.500031 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -1.868 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: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -71.047365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.047365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.047365 (E_RNA) where: Base-Base interactions energy: -16.919 where: short stacking energy: -16.835 Base-Backbone interact. energy: -0.064 local terms energy: -54.065114 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -114.683689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.683689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.683689 (E_RNA) where: Base-Base interactions energy: -48.538 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.100 local terms energy: -66.045521 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -12.271 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: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -120.437583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.437583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.437583 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -49.784 Base-Backbone interact. energy: 0.575 local terms energy: -71.228301 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -112.118009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.118009 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.307 local terms energy: -74.908239 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -104.294502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.294502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.294502 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.049 local terms energy: -71.227058 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -92.087751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.087751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.087751 (E_RNA) where: Base-Base interactions energy: -26.632 where: short stacking energy: -26.632 Base-Backbone interact. energy: -0.164 local terms energy: -65.292214 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -94.970627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.970627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.970627 (E_RNA) where: Base-Base interactions energy: -35.004 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.172 local terms energy: -59.794573 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -93.687672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.687672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.687672 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -35.469 Base-Backbone interact. energy: -0.050 local terms energy: -56.944985 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -7.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -74.231466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.231466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.231466 (E_RNA) where: Base-Base interactions energy: -22.218 where: short stacking energy: -19.642 Base-Backbone interact. energy: -0.241 local terms energy: -51.773002 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -69.181382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.181382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.181382 (E_RNA) where: Base-Base interactions energy: -20.609 where: short stacking energy: -20.901 Base-Backbone interact. energy: -0.278 local terms energy: -48.294023 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: 0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -67.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.274837 (E_RNA) where: Base-Base interactions energy: -13.261 where: short stacking energy: -14.013 Base-Backbone interact. energy: -0.040 local terms energy: -53.973499 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -0.002 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: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -125.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.663908 (E_RNA) where: Base-Base interactions energy: -53.094 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.059 local terms energy: -72.511419 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -12.439 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -118.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.842009 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.042 local terms energy: -73.306547 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -12.847 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -112.389173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.389173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.389173 (E_RNA) where: Base-Base interactions energy: -45.101 where: short stacking energy: -44.712 Base-Backbone interact. energy: -0.212 local terms energy: -67.076856 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -105.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.121325 (E_RNA) where: Base-Base interactions energy: -41.765 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.066 local terms energy: -63.290084 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -10.928 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -94.839390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.839390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.839390 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -33.434 Base-Backbone interact. energy: 0.603 local terms energy: -62.008351 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -84.384334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384334 (E_RNA) where: Base-Base interactions energy: -23.712 where: short stacking energy: -23.458 Base-Backbone interact. energy: -0.117 local terms energy: -60.554717 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -2.086 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -82.220030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.220030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.220030 (E_RNA) where: Base-Base interactions energy: -27.179 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.285 local terms energy: -54.755869 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -74.555247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.555247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.555247 (E_RNA) where: Base-Base interactions energy: -15.963 where: short stacking energy: -13.540 Base-Backbone interact. energy: -0.472 local terms energy: -58.120294 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -4.399 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -74.481869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.481869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.481869 (E_RNA) where: Base-Base interactions energy: -25.186 where: short stacking energy: -25.186 Base-Backbone interact. energy: -0.015 local terms energy: -49.281271 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -1.838 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -75.533227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.533227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.533227 (E_RNA) where: Base-Base interactions energy: -24.731 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.149 local terms energy: -50.653484 where: bonds (distance) C4'-P energy: -11.873 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -122.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.089217 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.033 local terms energy: -73.756740 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -14.014 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -115.428137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.428137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.428137 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.117 local terms energy: -70.330337 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -120.345089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.345089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.345089 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.409 local terms energy: -74.562646 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -104.563179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.563179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.563179 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.002 local terms energy: -67.889750 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -95.714387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.714387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.714387 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -30.818 Base-Backbone interact. energy: -0.112 local terms energy: -64.784787 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -8.796 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -95.154309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.154309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.154309 (E_RNA) where: Base-Base interactions energy: -34.957 where: short stacking energy: -34.957 Base-Backbone interact. energy: -0.193 local terms energy: -60.004219 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -8.844 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -86.910953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.910953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.910953 (E_RNA) where: Base-Base interactions energy: -30.409 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.087 local terms energy: -56.415549 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -86.331278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.331278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.331278 (E_RNA) where: Base-Base interactions energy: -32.911 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.152 local terms energy: -53.268019 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -78.993780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.993780 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -25.879 Base-Backbone interact. energy: -0.089 local terms energy: -53.264229 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -5.784 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -72.504797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.504797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.504797 (E_RNA) where: Base-Base interactions energy: -24.015 where: short stacking energy: -24.015 Base-Backbone interact. energy: 0.042 local terms energy: -48.531901 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -4.546 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -114.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.153522 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -42.754 Base-Backbone interact. energy: 1.215 local terms energy: -72.614554 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -9.373 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -123.262826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.262826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.262826 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.016 local terms energy: -73.733775 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -14.864 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -120.456812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.456812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.456812 (E_RNA) where: Base-Base interactions energy: -47.147 where: short stacking energy: -47.158 Base-Backbone interact. energy: -0.052 local terms energy: -73.257670 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -102.223381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.223381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223381 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.160 local terms energy: -61.007239 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -88.379893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.379893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.379893 (E_RNA) where: Base-Base interactions energy: -26.455 where: short stacking energy: -22.712 Base-Backbone interact. energy: -0.136 local terms energy: -61.789436 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -89.991620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.991620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.991620 (E_RNA) where: Base-Base interactions energy: -27.889 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.139 local terms energy: -61.963953 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -85.556788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.556788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.556788 (E_RNA) where: Base-Base interactions energy: -31.204 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.167 local terms energy: -54.186315 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -2.752 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -82.588250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.588250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.588250 (E_RNA) where: Base-Base interactions energy: -21.024 where: short stacking energy: -20.464 Base-Backbone interact. energy: -0.090 local terms energy: -61.474801 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -77.793281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.793281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.793281 (E_RNA) where: Base-Base interactions energy: -28.246 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.071 local terms energy: -49.476145 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -4.951 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -79.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.380938 (E_RNA) where: Base-Base interactions energy: -26.902 where: short stacking energy: -24.702 Base-Backbone interact. energy: 0.362 local terms energy: -52.840894 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -3.026 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: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -131.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.959299 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.039 local terms energy: -75.402760 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -15.289 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -109.067378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067378 (E_RNA) where: Base-Base interactions energy: -40.158 where: short stacking energy: -40.158 Base-Backbone interact. energy: -0.087 local terms energy: -68.822030 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -6.404 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -102.871409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.871409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.871409 (E_RNA) where: Base-Base interactions energy: -43.618 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.204 local terms energy: -59.049362 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -9.773 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -91.093903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093903 (E_RNA) where: Base-Base interactions energy: -30.364 where: short stacking energy: -30.364 Base-Backbone interact. energy: -1.035 local terms energy: -59.695131 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -103.024528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.024528 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.198 local terms energy: -68.175331 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -86.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.595421 (E_RNA) where: Base-Base interactions energy: -34.203 where: short stacking energy: -34.203 Base-Backbone interact. energy: -0.293 local terms energy: -52.099161 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -9.517 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -88.422825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.422825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.422825 (E_RNA) where: Base-Base interactions energy: -29.071 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.217 local terms energy: -59.134890 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -12.333 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -86.802742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.802742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.802742 (E_RNA) where: Base-Base interactions energy: -24.163 where: short stacking energy: -24.163 Base-Backbone interact. energy: -0.198 local terms energy: -62.441459 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -79.870056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.870056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.870056 (E_RNA) where: Base-Base interactions energy: -26.022 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.333 local terms energy: -53.515079 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -72.136260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.136260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.136260 (E_RNA) where: Base-Base interactions energy: -22.814 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.098 local terms energy: -49.223980 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -4.881 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -139.368372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.368372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.368372 (E_RNA) where: Base-Base interactions energy: -60.665 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.019 local terms energy: -78.683728 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -17.172 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -116.620460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.620460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.620460 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.005 local terms energy: -73.781065 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -10.453 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: 324 Temperature: 1.000000 Total energy: -120.255751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.255751 (E_RNA) where: Base-Base interactions energy: -57.968 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.118 local terms energy: -62.169272 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -13.527 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -98.688757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.688757 (E_RNA) where: Base-Base interactions energy: -35.972 where: short stacking energy: -36.172 Base-Backbone interact. energy: -0.137 local terms energy: -62.579378 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -86.313800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.313800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.313800 (E_RNA) where: Base-Base interactions energy: -32.987 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.105 local terms energy: -53.221755 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -2.438 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -88.613011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.613011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.613011 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -26.624 Base-Backbone interact. energy: -0.230 local terms energy: -61.207931 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -75.415583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.415583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.415583 (E_RNA) where: Base-Base interactions energy: -25.370 where: short stacking energy: -25.370 Base-Backbone interact. energy: -0.170 local terms energy: -49.876290 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: 0.723 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -75.593267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.593267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.593267 (E_RNA) where: Base-Base interactions energy: -18.818 where: short stacking energy: -18.227 Base-Backbone interact. energy: -0.181 local terms energy: -56.594479 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: 4.413 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -76.758570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.758570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.758570 (E_RNA) where: Base-Base interactions energy: -27.726 where: short stacking energy: -26.819 Base-Backbone interact. energy: -0.249 local terms energy: -48.783798 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -80.444437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.444437 (E_RNA) where: Base-Base interactions energy: -32.581 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.230 local terms energy: -47.633289 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -9.559 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -2.875 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -133.018652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.018652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.018652 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.008 local terms energy: -74.736550 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -12.524 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -118.107583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.107583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.107583 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -48.736 Base-Backbone interact. energy: 1.245 local terms energy: -70.349829 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -10.391 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -101.991972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.991972 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -38.188 Base-Backbone interact. energy: -0.045 local terms energy: -63.758941 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -113.508217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.508217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.508217 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -43.858 Base-Backbone interact. energy: -0.159 local terms energy: -69.490849 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -10.682 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -104.207565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.207565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207565 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -36.733 Base-Backbone interact. energy: -0.022 local terms energy: -67.452276 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -92.903478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.903478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.903478 (E_RNA) where: Base-Base interactions energy: -26.882 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.452 local terms energy: -65.569780 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -80.663483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.663483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.663483 (E_RNA) where: Base-Base interactions energy: -28.407 where: short stacking energy: -27.848 Base-Backbone interact. energy: -0.225 local terms energy: -52.031782 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -88.476398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.476398 (E_RNA) where: Base-Base interactions energy: -29.301 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.116 local terms energy: -59.059941 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -83.347725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.347725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.347725 (E_RNA) where: Base-Base interactions energy: -23.804 where: short stacking energy: -23.804 Base-Backbone interact. energy: 0.833 local terms energy: -60.376874 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.272678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.272678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.272678 (E_RNA) where: Base-Base interactions energy: -28.644 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.070 local terms energy: -55.558482 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -133.335774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.335774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.335774 (E_RNA) where: Base-Base interactions energy: -52.812 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.003 local terms energy: -80.520578 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -120.328240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.328240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.328240 (E_RNA) where: Base-Base interactions energy: -50.256 where: short stacking energy: -49.723 Base-Backbone interact. energy: -0.982 local terms energy: -69.090764 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -13.894 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -103.029819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.029819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.029819 (E_RNA) where: Base-Base interactions energy: -35.819 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.279 local terms energy: -66.931740 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -94.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.722546 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.944 local terms energy: -64.655043 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -82.070829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.070829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.070829 (E_RNA) where: Base-Base interactions energy: -22.344 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.264 local terms energy: -59.463090 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -98.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.010648 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -31.969 Base-Backbone interact. energy: -0.041 local terms energy: -65.693629 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -8.881 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: 326 Temperature: 1.200000 Total energy: -81.156122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.156122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.156122 (E_RNA) where: Base-Base interactions energy: -22.425 where: short stacking energy: -22.425 Base-Backbone interact. energy: -0.010 local terms energy: -58.720387 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -84.450669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.450669 (E_RNA) where: Base-Base interactions energy: -24.804 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.212 local terms energy: -59.434605 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -72.446218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.446218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.446218 (E_RNA) where: Base-Base interactions energy: -28.957 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.596 local terms energy: -42.893311 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -74.880564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.880564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.880564 (E_RNA) where: Base-Base interactions energy: -24.068 where: short stacking energy: -22.391 Base-Backbone interact. energy: 0.098 local terms energy: -50.910670 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -119.933527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.933527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.933527 (E_RNA) where: Base-Base interactions energy: -50.533 where: short stacking energy: -49.252 Base-Backbone interact. energy: 2.272 local terms energy: -71.672134 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -11.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -127.525184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.525184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.525184 (E_RNA) where: Base-Base interactions energy: -51.052 where: short stacking energy: -51.044 Base-Backbone interact. energy: -0.431 local terms energy: -76.042092 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -112.262954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.262954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.262954 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.075 local terms energy: -68.977113 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -9.948 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -97.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.479942 (E_RNA) where: Base-Base interactions energy: -36.084 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.169 local terms energy: -61.227090 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -84.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.472038 (E_RNA) where: Base-Base interactions energy: -33.663 where: short stacking energy: -33.608 Base-Backbone interact. energy: -0.215 local terms energy: -50.594467 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -93.294498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.294498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.294498 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.046 local terms energy: -64.492897 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -7.794 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -81.877217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.877217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.877217 (E_RNA) where: Base-Base interactions energy: -24.338 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.253 local terms energy: -57.286192 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -76.746871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.746871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.746871 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -23.336 Base-Backbone interact. energy: 0.236 local terms energy: -53.647012 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -73.505117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.505117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.505117 (E_RNA) where: Base-Base interactions energy: -15.870 where: short stacking energy: -15.521 Base-Backbone interact. energy: -0.072 local terms energy: -57.563558 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -75.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.680539 (E_RNA) where: Base-Base interactions energy: -17.874 where: short stacking energy: -17.874 Base-Backbone interact. energy: -0.221 local terms energy: -57.586289 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -1.306 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -129.101710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.101710 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -48.002 Base-Backbone interact. energy: -0.011 local terms energy: -74.963333 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -118.635533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635533 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -44.931 Base-Backbone interact. energy: -0.005 local terms energy: -73.699142 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -108.366365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.366365 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -37.101 Base-Backbone interact. energy: 0.098 local terms energy: -71.363790 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -109.175365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175365 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -40.399 Base-Backbone interact. energy: -1.626 local terms energy: -65.459187 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -97.738342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.738342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.738342 (E_RNA) where: Base-Base interactions energy: -27.125 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.144 local terms energy: -70.469288 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -5.139 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -90.111448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.111448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.111448 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -31.981 Base-Backbone interact. energy: -0.129 local terms energy: -58.001385 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -2.776 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -78.989613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.989613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.989613 (E_RNA) where: Base-Base interactions energy: -27.461 where: short stacking energy: -27.461 Base-Backbone interact. energy: 0.771 local terms energy: -52.299642 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -80.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.815991 (E_RNA) where: Base-Base interactions energy: -26.324 where: short stacking energy: -25.879 Base-Backbone interact. energy: -0.221 local terms energy: -54.271100 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -67.716795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.716795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.716795 (E_RNA) where: Base-Base interactions energy: -16.818 where: short stacking energy: -16.805 Base-Backbone interact. energy: 0.335 local terms energy: -51.233500 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -72.942710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.942710 (E_RNA) where: Base-Base interactions energy: -21.458 where: short stacking energy: -21.397 Base-Backbone interact. energy: -0.038 local terms energy: -51.446949 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -10.700 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -123.602424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.602424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.602424 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.001 local terms energy: -75.023509 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -110.433901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.433901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.433901 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -43.145 Base-Backbone interact. energy: -0.097 local terms energy: -64.416411 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -6.441 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: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -108.113117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113117 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -40.704 Base-Backbone interact. energy: 0.697 local terms energy: -67.598805 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -13.152 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -100.523671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.523671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523671 (E_RNA) where: Base-Base interactions energy: -35.122 where: short stacking energy: -35.122 Base-Backbone interact. energy: 0.269 local terms energy: -65.670313 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -7.888 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -92.449351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.449351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.449351 (E_RNA) where: Base-Base interactions energy: -38.562 where: short stacking energy: -34.856 Base-Backbone interact. energy: -0.204 local terms energy: -53.682938 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -88.959557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.959557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.959557 (E_RNA) where: Base-Base interactions energy: -28.281 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.078 local terms energy: -60.600656 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -89.451649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.451649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.451649 (E_RNA) where: Base-Base interactions energy: -35.913 where: short stacking energy: -35.755 Base-Backbone interact. energy: -0.387 local terms energy: -53.151517 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -84.303058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.303058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.303058 (E_RNA) where: Base-Base interactions energy: -33.780 where: short stacking energy: -33.780 Base-Backbone interact. energy: -0.164 local terms energy: -50.359410 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -82.018867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.018867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.018867 (E_RNA) where: Base-Base interactions energy: -23.764 where: short stacking energy: -23.764 Base-Backbone interact. energy: -0.155 local terms energy: -58.100069 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -67.072806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.072806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.072806 (E_RNA) where: Base-Base interactions energy: -21.124 where: short stacking energy: -16.893 Base-Backbone interact. energy: -0.460 local terms energy: -45.488907 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -2.939 tors. eta vs tors. theta energy: 5.344 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -115.955292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.955292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955292 (E_RNA) where: Base-Base interactions energy: -43.543 where: short stacking energy: -43.543 Base-Backbone interact. energy: -0.216 local terms energy: -72.196686 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -5.966 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -109.253390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.253390 (E_RNA) where: Base-Base interactions energy: -33.404 where: short stacking energy: -31.932 Base-Backbone interact. energy: 1.559 local terms energy: -77.408860 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -106.444347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.444347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.444347 (E_RNA) where: Base-Base interactions energy: -39.859 where: short stacking energy: -39.859 Base-Backbone interact. energy: -0.134 local terms energy: -66.451169 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -94.539198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.539198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.539198 (E_RNA) where: Base-Base interactions energy: -34.565 where: short stacking energy: -34.565 Base-Backbone interact. energy: -0.199 local terms energy: -59.774857 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -6.996 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -94.780728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.780728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.780728 (E_RNA) where: Base-Base interactions energy: -30.277 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.233 local terms energy: -64.269986 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -89.131369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.131369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.131369 (E_RNA) where: Base-Base interactions energy: -26.442 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.084 local terms energy: -62.606037 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -75.487308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.487308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.487308 (E_RNA) where: Base-Base interactions energy: -20.677 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.518 local terms energy: -54.293206 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -1.454 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -87.320520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.320520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.320520 (E_RNA) where: Base-Base interactions energy: -26.022 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.001 local terms energy: -61.297576 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -2.933 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: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -78.285050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.285050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.285050 (E_RNA) where: Base-Base interactions energy: -25.628 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.072 local terms energy: -52.584790 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -67.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.763242 (E_RNA) where: Base-Base interactions energy: -19.231 where: short stacking energy: -13.526 Base-Backbone interact. energy: -0.280 local terms energy: -48.252641 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: 2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -125.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.052388 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -53.333 Base-Backbone interact. energy: 1.269 local terms energy: -72.988774 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -15.540 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -114.450726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.450726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.450726 (E_RNA) where: Base-Base interactions energy: -43.821 where: short stacking energy: -43.821 Base-Backbone interact. energy: -0.066 local terms energy: -70.563264 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -12.703 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -112.400332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.400332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.400332 (E_RNA) where: Base-Base interactions energy: -42.652 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.090 local terms energy: -69.658136 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -12.868 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -94.122662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.122662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.122662 (E_RNA) where: Base-Base interactions energy: -34.091 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.391 local terms energy: -59.640705 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -1.701 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: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -96.244079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.244079 (E_RNA) where: Base-Base interactions energy: -37.869 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.555 local terms energy: -57.819529 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -89.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.384662 (E_RNA) where: Base-Base interactions energy: -23.032 where: short stacking energy: -23.032 Base-Backbone interact. energy: -0.062 local terms energy: -66.290219 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -78.277822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.277822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.277822 (E_RNA) where: Base-Base interactions energy: -28.405 where: short stacking energy: -27.025 Base-Backbone interact. energy: -1.062 local terms energy: -48.811308 where: bonds (distance) C4'-P energy: -8.194 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -97.191655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.191655 (E_RNA) where: Base-Base interactions energy: -30.115 where: short stacking energy: -30.115 Base-Backbone interact. energy: 0.679 local terms energy: -67.755857 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -10.277 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -78.162178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.162178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.162178 (E_RNA) where: Base-Base interactions energy: -16.526 where: short stacking energy: -16.526 Base-Backbone interact. energy: -0.123 local terms energy: -61.513396 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -4.523 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -76.200634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.200634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.200634 (E_RNA) where: Base-Base interactions energy: -19.859 where: short stacking energy: -18.801 Base-Backbone interact. energy: -0.235 local terms energy: -56.106459 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -122.074015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.074015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.074015 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -45.447 Base-Backbone interact. energy: -0.015 local terms energy: -76.611222 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -11.112 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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -117.853857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853857 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -41.639 Base-Backbone interact. energy: 0.059 local terms energy: -76.274218 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -111.712062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.712062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.712062 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -45.869 Base-Backbone interact. energy: -0.808 local terms energy: -64.079778 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -8.718 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -101.559791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.559791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.559791 (E_RNA) where: Base-Base interactions energy: -34.364 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.139 local terms energy: -67.056322 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -95.908533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.908533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.908533 (E_RNA) where: Base-Base interactions energy: -30.036 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.017 local terms energy: -65.855892 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -7.985 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -90.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.628213 (E_RNA) where: Base-Base interactions energy: -31.317 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.134 local terms energy: -59.176593 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.337 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -87.866779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.866779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.866779 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.209 local terms energy: -52.657768 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -4.799 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -89.010949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.010949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.010949 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.082 local terms energy: -59.188121 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -8.660 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -77.049856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.049856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.049856 (E_RNA) where: Base-Base interactions energy: -18.935 where: short stacking energy: -18.935 Base-Backbone interact. energy: -0.105 local terms energy: -58.009925 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -63.144023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.144023 (E_RNA) where: Base-Base interactions energy: -12.545 where: short stacking energy: -13.645 Base-Backbone interact. energy: 0.052 local terms energy: -50.651273 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: 2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -118.144322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.144322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.144322 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -55.751 Base-Backbone interact. energy: -1.396 local terms energy: -61.497433 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -116.051816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051816 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -42.499 Base-Backbone interact. energy: 0.189 local terms energy: -71.798030 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -12.114 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: 333 Temperature: 1.000000 Total energy: -108.711650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.711650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.711650 (E_RNA) where: Base-Base interactions energy: -39.749 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.018 local terms energy: -68.944627 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -8.207 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -99.291994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.291994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.291994 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -35.894 Base-Backbone interact. energy: 0.213 local terms energy: -63.610871 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -93.034830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.034830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.034830 (E_RNA) where: Base-Base interactions energy: -36.931 where: short stacking energy: -36.931 Base-Backbone interact. energy: 0.240 local terms energy: -56.342967 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -7.491 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -87.864191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.864191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.864191 (E_RNA) where: Base-Base interactions energy: -28.334 where: short stacking energy: -28.334 Base-Backbone interact. energy: -0.005 local terms energy: -59.524671 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -89.827762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.827762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.827762 (E_RNA) where: Base-Base interactions energy: -31.339 where: short stacking energy: -24.959 Base-Backbone interact. energy: -0.189 local terms energy: -58.299503 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -77.823969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.823969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.823969 (E_RNA) where: Base-Base interactions energy: -24.730 where: short stacking energy: -21.549 Base-Backbone interact. energy: 0.141 local terms energy: -53.234540 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -76.993319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.993319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.993319 (E_RNA) where: Base-Base interactions energy: -24.346 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.210 local terms energy: -52.437132 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -3.393 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -68.066084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.066084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.066084 (E_RNA) where: Base-Base interactions energy: -19.034 where: short stacking energy: -19.034 Base-Backbone interact. energy: -0.118 local terms energy: -48.914481 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -124.184509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.184509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.184509 (E_RNA) where: Base-Base interactions energy: -53.036 where: short stacking energy: -53.036 Base-Backbone interact. energy: -0.019 local terms energy: -71.129625 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.244 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -112.904127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.904127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.904127 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -41.577 Base-Backbone interact. energy: 0.170 local terms energy: -67.161385 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.244 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -115.923587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.923587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.923587 (E_RNA) where: Base-Base interactions energy: -45.999 where: short stacking energy: -45.999 Base-Backbone interact. energy: -0.018 local terms energy: -69.905751 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -101.108363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.108363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.108363 (E_RNA) where: Base-Base interactions energy: -31.428 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.061 local terms energy: -69.620025 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -94.666979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.666979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.666979 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.229 local terms energy: -66.756872 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -7.705 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -84.478864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.478864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.478864 (E_RNA) where: Base-Base interactions energy: -24.863 where: short stacking energy: -22.187 Base-Backbone interact. energy: -0.180 local terms energy: -59.435731 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -7.449 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: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -82.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.202538 (E_RNA) where: Base-Base interactions energy: -29.254 where: short stacking energy: -28.858 Base-Backbone interact. energy: 0.368 local terms energy: -53.315648 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -5.144 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -80.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.224323 (E_RNA) where: Base-Base interactions energy: -24.566 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.033 local terms energy: -55.625261 where: bonds (distance) C4'-P energy: -11.050 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -3.456 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -72.349493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.349493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.349493 (E_RNA) where: Base-Base interactions energy: -18.843 where: short stacking energy: -18.843 Base-Backbone interact. energy: -0.118 local terms energy: -53.388639 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -72.598369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.598369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.598369 (E_RNA) where: Base-Base interactions energy: -29.598 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.151 local terms energy: -42.849155 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -119.540550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.540550 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.231 local terms energy: -69.925204 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -105.728038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.728038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728038 (E_RNA) where: Base-Base interactions energy: -41.525 where: short stacking energy: -41.844 Base-Backbone interact. energy: -0.044 local terms energy: -64.159356 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -99.896241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.896241 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.109 local terms energy: -56.291333 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -94.858775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.858775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.858775 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.076 local terms energy: -63.644569 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -7.646 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -97.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411161 (E_RNA) where: Base-Base interactions energy: -36.293 where: short stacking energy: -34.670 Base-Backbone interact. energy: -0.086 local terms energy: -61.032959 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -90.961437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.961437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.961437 (E_RNA) where: Base-Base interactions energy: -29.613 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.365 local terms energy: -60.983147 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -88.926265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.926265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.926265 (E_RNA) where: Base-Base interactions energy: -35.486 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.202 local terms energy: -53.238535 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -3.360 tors. eta vs tors. theta energy: -7.015 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -73.714999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.714999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.714999 (E_RNA) where: Base-Base interactions energy: -23.690 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.281 local terms energy: -49.743655 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -82.549865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.549865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.549865 (E_RNA) where: Base-Base interactions energy: -25.672 where: short stacking energy: -22.298 Base-Backbone interact. energy: -0.103 local terms energy: -56.774625 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -5.009 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -74.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.078631 (E_RNA) where: Base-Base interactions energy: -27.383 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.242 local terms energy: -46.453596 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -1.470 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -111.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.810529 (E_RNA) where: Base-Base interactions energy: -46.688 where: short stacking energy: -45.220 Base-Backbone interact. energy: -0.871 local terms energy: -64.251802 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -118.208249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.208249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.208249 (E_RNA) where: Base-Base interactions energy: -49.349 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.039 local terms energy: -68.820301 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -111.483810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.483810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.483810 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -44.118 Base-Backbone interact. energy: 0.174 local terms energy: -67.540560 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -97.546778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.546778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.546778 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -36.293 Base-Backbone interact. energy: -0.041 local terms energy: -61.131150 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -4.541 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -100.909133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.909133 (E_RNA) where: Base-Base interactions energy: -49.367 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.133 local terms energy: -51.409050 where: bonds (distance) C4'-P energy: -4.909 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -88.743192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743192 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -30.833 Base-Backbone interact. energy: -0.174 local terms energy: -57.735534 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.258 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -84.097568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.097568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.097568 (E_RNA) where: Base-Base interactions energy: -31.116 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.283 local terms energy: -52.698241 where: bonds (distance) C4'-P energy: -7.457 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -77.308266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.308266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.308266 (E_RNA) where: Base-Base interactions energy: -30.080 where: short stacking energy: -28.925 Base-Backbone interact. energy: -0.189 local terms energy: -47.039497 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -4.204 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -80.449070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.449070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.449070 (E_RNA) where: Base-Base interactions energy: -25.235 where: short stacking energy: -25.058 Base-Backbone interact. energy: -0.693 local terms energy: -54.521418 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -84.843147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.843147 (E_RNA) where: Base-Base interactions energy: -26.616 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.148 local terms energy: -58.078854 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.954 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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -126.205400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.205400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.205400 (E_RNA) where: Base-Base interactions energy: -55.132 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.158 local terms energy: -70.914741 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -130.449087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.449087 (E_RNA) where: Base-Base interactions energy: -53.772 where: short stacking energy: -53.370 Base-Backbone interact. energy: -0.074 local terms energy: -76.603437 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -109.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.247545 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -37.960 Base-Backbone interact. energy: -0.139 local terms energy: -67.847869 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -99.089341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.089341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.089341 (E_RNA) where: Base-Base interactions energy: -37.115 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.184 local terms energy: -61.790527 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -100.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.927373 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.465 local terms energy: -65.244502 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -6.447 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -82.256413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.256413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.256413 (E_RNA) where: Base-Base interactions energy: -24.658 where: short stacking energy: -24.653 Base-Backbone interact. energy: -0.109 local terms energy: -57.488618 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -83.869883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869883 (E_RNA) where: Base-Base interactions energy: -25.706 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.370 local terms energy: -57.793610 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -76.308611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.308611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.308611 (E_RNA) where: Base-Base interactions energy: -21.956 where: short stacking energy: -21.433 Base-Backbone interact. energy: -0.140 local terms energy: -54.212523 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -87.251020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.251020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.251020 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.324 local terms energy: -56.606506 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -3.116 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -76.171539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.171539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.171539 (E_RNA) where: Base-Base interactions energy: -21.712 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.203 local terms energy: -54.256089 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -0.544 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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -114.287511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.287511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.287511 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.100 local terms energy: -67.963552 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -113.094055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.094055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.094055 (E_RNA) where: Base-Base interactions energy: -46.128 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.042 local terms energy: -66.923435 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -8.197 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -108.040944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.040944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.040944 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.346 local terms energy: -68.213648 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -106.248384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.248384 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -42.494 Base-Backbone interact. energy: -0.596 local terms energy: -63.158806 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -97.631744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.631744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631744 (E_RNA) where: Base-Base interactions energy: -33.182 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.237 local terms energy: -64.213542 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -4.771 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -95.879436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.879436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.879436 (E_RNA) where: Base-Base interactions energy: -37.907 where: short stacking energy: -39.005 Base-Backbone interact. energy: -0.054 local terms energy: -57.918451 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -82.654791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.654791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.654791 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -37.080 Base-Backbone interact. energy: 0.724 local terms energy: -46.598589 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -73.346877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.346877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.346877 (E_RNA) where: Base-Base interactions energy: -24.227 where: short stacking energy: -23.591 Base-Backbone interact. energy: 1.016 local terms energy: -50.136581 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -6.646 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -83.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.594670 (E_RNA) where: Base-Base interactions energy: -24.922 where: short stacking energy: -24.922 Base-Backbone interact. energy: -0.069 local terms energy: -58.603409 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -75.385310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.385310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.385310 (E_RNA) where: Base-Base interactions energy: -19.513 where: short stacking energy: -19.513 Base-Backbone interact. energy: -0.603 local terms energy: -55.269607 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -124.612063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612063 (E_RNA) where: Base-Base interactions energy: -49.418 where: short stacking energy: -49.418 Base-Backbone interact. energy: -0.027 local terms energy: -75.167818 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -111.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.306112 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -45.480 Base-Backbone interact. energy: -0.027 local terms energy: -65.799214 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -109.728040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.728040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.728040 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.060 local terms energy: -65.116733 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -101.166047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.166047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166047 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.688 local terms energy: -60.486119 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -1.971 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -95.766267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.766267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.766267 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.016 local terms energy: -62.151355 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -96.809596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.809596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.809596 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -32.614 Base-Backbone interact. energy: -0.142 local terms energy: -64.053157 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -81.657023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.657023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.657023 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -37.156 Base-Backbone interact. energy: 0.396 local terms energy: -44.896969 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -7.313 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.416 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: 339 Temperature: 1.250000 Total energy: -74.255685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.255685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.255685 (E_RNA) where: Base-Base interactions energy: -24.277 where: short stacking energy: -24.697 Base-Backbone interact. energy: 1.875 local terms energy: -51.853807 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: 1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -71.182658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.182658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.182658 (E_RNA) where: Base-Base interactions energy: -21.224 where: short stacking energy: -20.846 Base-Backbone interact. energy: -0.162 local terms energy: -49.797634 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: 5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -67.997705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.997705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.997705 (E_RNA) where: Base-Base interactions energy: -21.713 where: short stacking energy: -19.891 Base-Backbone interact. energy: -0.195 local terms energy: -46.089642 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -122.057526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.057526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.057526 (E_RNA) where: Base-Base interactions energy: -55.793 where: short stacking energy: -55.793 Base-Backbone interact. energy: 1.969 local terms energy: -68.233258 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -12.102 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -118.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393372 (E_RNA) where: Base-Base interactions energy: -46.848 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.043 local terms energy: -71.502579 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -98.394968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394968 (E_RNA) where: Base-Base interactions energy: -32.542 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.777 local terms energy: -65.075556 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -112.051305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.051305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.051305 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.161 local terms energy: -71.399391 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -95.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.227924 (E_RNA) where: Base-Base interactions energy: -37.039 where: short stacking energy: -35.948 Base-Backbone interact. energy: -0.198 local terms energy: -57.990844 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -79.849983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.849983 (E_RNA) where: Base-Base interactions energy: -27.740 where: short stacking energy: -24.896 Base-Backbone interact. energy: -0.119 local terms energy: -51.991027 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -81.214870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.214870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.214870 (E_RNA) where: Base-Base interactions energy: -29.268 where: short stacking energy: -29.094 Base-Backbone interact. energy: -0.130 local terms energy: -51.817374 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -77.360897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.360897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.360897 (E_RNA) where: Base-Base interactions energy: -23.829 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.109 local terms energy: -53.422725 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -4.050 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: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -71.644670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.644670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.644670 (E_RNA) where: Base-Base interactions energy: -21.718 where: short stacking energy: -21.674 Base-Backbone interact. energy: -0.200 local terms energy: -49.726026 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -73.061517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.061517 (E_RNA) where: Base-Base interactions energy: -17.826 where: short stacking energy: -17.451 Base-Backbone interact. energy: 0.780 local terms energy: -56.015038 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -131.813065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.813065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.813065 (E_RNA) where: Base-Base interactions energy: -53.135 where: short stacking energy: -53.135 Base-Backbone interact. energy: 0.623 local terms energy: -79.300266 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -12.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -121.956172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.956172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.956172 (E_RNA) where: Base-Base interactions energy: -48.738 where: short stacking energy: -48.738 Base-Backbone interact. energy: -0.235 local terms energy: -72.982611 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -9.586 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -112.805782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.805782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.805782 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.193 local terms energy: -71.647659 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -96.313408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.313408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.313408 (E_RNA) where: Base-Base interactions energy: -34.723 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.002 local terms energy: -61.588428 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -93.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.224456 (E_RNA) where: Base-Base interactions energy: -29.843 where: short stacking energy: -27.529 Base-Backbone interact. energy: -1.890 local terms energy: -61.491709 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -74.833114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.833114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.833114 (E_RNA) where: Base-Base interactions energy: -15.487 where: short stacking energy: -15.487 Base-Backbone interact. energy: -0.664 local terms energy: -58.682513 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -3.952 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: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -78.795431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.795431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.795431 (E_RNA) where: Base-Base interactions energy: -23.076 where: short stacking energy: -23.476 Base-Backbone interact. energy: 0.196 local terms energy: -55.915504 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -80.245667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.245667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.245667 (E_RNA) where: Base-Base interactions energy: -21.983 where: short stacking energy: -21.983 Base-Backbone interact. energy: -0.011 local terms energy: -58.251884 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -8.586 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -74.639741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.639741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.639741 (E_RNA) where: Base-Base interactions energy: -23.814 where: short stacking energy: -23.814 Base-Backbone interact. energy: -0.192 local terms energy: -50.634407 where: bonds (distance) C4'-P energy: -6.250 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -77.486059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.486059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.486059 (E_RNA) where: Base-Base interactions energy: -23.649 where: short stacking energy: -23.325 Base-Backbone interact. energy: -0.228 local terms energy: -53.609346 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -5.209 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -132.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.327408 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -52.198 Base-Backbone interact. energy: -0.159 local terms energy: -80.022865 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -115.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.954091 (E_RNA) where: Base-Base interactions energy: -50.265 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.445 local terms energy: -65.244230 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -120.695164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.695164 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.052 local terms energy: -67.408704 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -107.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.872056 (E_RNA) where: Base-Base interactions energy: -38.434 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.027 local terms energy: -69.411291 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -11.458 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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -98.441682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.441682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.441682 (E_RNA) where: Base-Base interactions energy: -36.610 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.093 local terms energy: -61.738683 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -93.731380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.731380 (E_RNA) where: Base-Base interactions energy: -32.105 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.369 local terms energy: -61.257490 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -86.923638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.923638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.923638 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.098 local terms energy: -57.075824 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -9.132 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -80.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.481908 (E_RNA) where: Base-Base interactions energy: -15.880 where: short stacking energy: -14.643 Base-Backbone interact. energy: -0.178 local terms energy: -64.424081 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -11.758 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -80.165391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.165391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.165391 (E_RNA) where: Base-Base interactions energy: -28.518 where: short stacking energy: -28.518 Base-Backbone interact. energy: -0.018 local terms energy: -51.628782 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -3.725 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -74.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.303041 (E_RNA) where: Base-Base interactions energy: -18.660 where: short stacking energy: -17.608 Base-Backbone interact. energy: 0.477 local terms energy: -56.119241 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -127.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.701804 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.074 local terms energy: -76.889257 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -122.482413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.482413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.482413 (E_RNA) where: Base-Base interactions energy: -45.819 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.028 local terms energy: -76.635174 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -106.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.230970 (E_RNA) where: Base-Base interactions energy: -41.606 where: short stacking energy: -41.606 Base-Backbone interact. energy: -1.192 local terms energy: -63.433223 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -115.386680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386680 (E_RNA) where: Base-Base interactions energy: -44.626 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.047 local terms energy: -70.713345 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -8.628 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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -98.994800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.994800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.994800 (E_RNA) where: Base-Base interactions energy: -35.439 where: short stacking energy: -35.439 Base-Backbone interact. energy: -0.232 local terms energy: -63.323662 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -82.067499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.067499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.067499 (E_RNA) where: Base-Base interactions energy: -25.975 where: short stacking energy: -25.975 Base-Backbone interact. energy: -0.088 local terms energy: -56.004515 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -85.779569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.779569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.779569 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -32.674 Base-Backbone interact. energy: -1.087 local terms energy: -52.018697 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -11.585 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -3.848 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -76.303488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.303488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.303488 (E_RNA) where: Base-Base interactions energy: -22.040 where: short stacking energy: -20.561 Base-Backbone interact. energy: -0.441 local terms energy: -53.822750 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -71.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.320085 (E_RNA) where: Base-Base interactions energy: -17.112 where: short stacking energy: -17.112 Base-Backbone interact. energy: -0.122 local terms energy: -54.085252 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -62.030944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.030944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.030944 (E_RNA) where: Base-Base interactions energy: -13.805 where: short stacking energy: -13.916 Base-Backbone interact. energy: -0.380 local terms energy: -47.846211 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: 5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -137.143703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.143703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.143703 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.089 local terms energy: -73.577638 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -17.167 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: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -122.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.471239 (E_RNA) where: Base-Base interactions energy: -53.332 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.006 local terms energy: -69.133190 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -12.585 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -117.360078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.360078 (E_RNA) where: Base-Base interactions energy: -43.604 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.180 local terms energy: -73.575825 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -11.819 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: 344 Temperature: 1.050000 Total energy: -98.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.469847 (E_RNA) where: Base-Base interactions energy: -35.967 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.200 local terms energy: -62.302739 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -6.558 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -99.686282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.686282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.686282 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.116 local terms energy: -62.492847 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -80.921949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.921949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.921949 (E_RNA) where: Base-Base interactions energy: -27.901 where: short stacking energy: -22.076 Base-Backbone interact. energy: -0.692 local terms energy: -52.328934 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -81.374119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.374119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.374119 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -31.103 Base-Backbone interact. energy: 0.637 local terms energy: -50.907692 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -79.640860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.640860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.640860 (E_RNA) where: Base-Base interactions energy: -24.146 where: short stacking energy: -23.905 Base-Backbone interact. energy: 0.786 local terms energy: -56.280790 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -2.522 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -78.436132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.436132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.436132 (E_RNA) where: Base-Base interactions energy: -14.840 where: short stacking energy: -14.840 Base-Backbone interact. energy: -0.158 local terms energy: -63.438410 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -71.417076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.417076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.417076 (E_RNA) where: Base-Base interactions energy: -18.147 where: short stacking energy: -15.882 Base-Backbone interact. energy: -0.138 local terms energy: -53.131491 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -114.095363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095363 (E_RNA) where: Base-Base interactions energy: -49.509 where: short stacking energy: -49.509 Base-Backbone interact. energy: -0.001 local terms energy: -64.585022 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -9.955 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -116.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135886 (E_RNA) where: Base-Base interactions energy: -41.137 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.186 local terms energy: -74.812669 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -107.255487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.255487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.255487 (E_RNA) where: Base-Base interactions energy: -41.627 where: short stacking energy: -39.492 Base-Backbone interact. energy: -0.062 local terms energy: -65.565683 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -103.788456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.788456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.788456 (E_RNA) where: Base-Base interactions energy: -35.070 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.001 local terms energy: -68.717501 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -10.071 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -97.128989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.128989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.128989 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.126 local terms energy: -67.264673 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -89.454283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.454283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.454283 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.126 local terms energy: -61.331689 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -80.649565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.649565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.649565 (E_RNA) where: Base-Base interactions energy: -26.724 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.787 local terms energy: -53.139002 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -69.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.952823 (E_RNA) where: Base-Base interactions energy: -17.771 where: short stacking energy: -17.771 Base-Backbone interact. energy: -0.049 local terms energy: -52.132343 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -71.941465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.941465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.941465 (E_RNA) where: Base-Base interactions energy: -23.619 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.005 local terms energy: -48.317855 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -79.372047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.372047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.372047 (E_RNA) where: Base-Base interactions energy: -25.216 where: short stacking energy: -24.266 Base-Backbone interact. energy: -0.476 local terms energy: -53.679965 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -116.083545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.083545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.083545 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.212 local terms energy: -67.414248 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -121.606104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.606104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.606104 (E_RNA) where: Base-Base interactions energy: -49.470 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.092 local terms energy: -72.043219 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -13.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -107.221363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.221363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.221363 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.101 local terms energy: -67.840046 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -100.252485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.252485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.252485 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.159 local terms energy: -63.096468 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -92.508862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.508862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.508862 (E_RNA) where: Base-Base interactions energy: -31.749 where: short stacking energy: -33.085 Base-Backbone interact. energy: -0.048 local terms energy: -60.712420 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -3.631 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -87.104958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.104958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.104958 (E_RNA) where: Base-Base interactions energy: -26.250 where: short stacking energy: -26.250 Base-Backbone interact. energy: -0.172 local terms energy: -60.683205 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -2.943 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -78.590874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590874 (E_RNA) where: Base-Base interactions energy: -23.795 where: short stacking energy: -23.895 Base-Backbone interact. energy: -0.132 local terms energy: -54.664010 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -77.299284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.299284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.299284 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.245 local terms energy: -50.857879 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -3.934 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: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -78.637998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.637998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.637998 (E_RNA) where: Base-Base interactions energy: -25.595 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.232 local terms energy: -52.810420 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -9.384 flat angles P-C4'-P energy: -7.468 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -74.308375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.308375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.308375 (E_RNA) where: Base-Base interactions energy: -25.987 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.088 local terms energy: -48.233948 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -114.591985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.591985 (E_RNA) where: Base-Base interactions energy: -46.394 where: short stacking energy: -43.249 Base-Backbone interact. energy: -1.087 local terms energy: -67.110398 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -115.223186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.223186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.223186 (E_RNA) where: Base-Base interactions energy: -49.837 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.174 local terms energy: -65.211955 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -7.561 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -108.896182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.896182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.896182 (E_RNA) where: Base-Base interactions energy: -44.252 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.101 local terms energy: -64.543122 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -7.051 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -118.938512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.938512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.938512 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.234 local terms energy: -71.342961 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -107.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.214397 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.032 local terms energy: -66.586434 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -90.478475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478475 (E_RNA) where: Base-Base interactions energy: -25.007 where: short stacking energy: -25.007 Base-Backbone interact. energy: -0.157 local terms energy: -65.314399 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -80.577926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.577926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.577926 (E_RNA) where: Base-Base interactions energy: -23.942 where: short stacking energy: -23.942 Base-Backbone interact. energy: 0.163 local terms energy: -56.798790 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.064 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -79.250860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.250860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.250860 (E_RNA) where: Base-Base interactions energy: -26.006 where: short stacking energy: -25.786 Base-Backbone interact. energy: 0.119 local terms energy: -53.363995 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -3.465 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: 347 Temperature: 1.300000 Total energy: -68.311715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.311715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.311715 (E_RNA) where: Base-Base interactions energy: -13.945 where: short stacking energy: -13.945 Base-Backbone interact. energy: -0.099 local terms energy: -54.267456 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -67.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.807816 (E_RNA) where: Base-Base interactions energy: -14.725 where: short stacking energy: -14.725 Base-Backbone interact. energy: -1.025 local terms energy: -52.057529 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: 1.913 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -116.481731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.481731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.481731 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -44.686 Base-Backbone interact. energy: -0.500 local terms energy: -71.296541 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -11.862 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: 348 Temperature: 0.950000 Total energy: -109.896924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.896924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.896924 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -43.023 Base-Backbone interact. energy: -0.096 local terms energy: -64.588334 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -9.411 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: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -114.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.181741 (E_RNA) where: Base-Base interactions energy: -38.978 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.393 local terms energy: -74.810131 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -11.443 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -99.550239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.550239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.550239 (E_RNA) where: Base-Base interactions energy: -33.546 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.127 local terms energy: -65.876462 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -4.299 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -94.936002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.936002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.936002 (E_RNA) where: Base-Base interactions energy: -34.997 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.125 local terms energy: -59.813500 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -88.257635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.257635 (E_RNA) where: Base-Base interactions energy: -27.866 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.296 local terms energy: -60.095415 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -84.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.554896 (E_RNA) where: Base-Base interactions energy: -29.270 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.079 local terms energy: -55.206440 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -73.725600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.725600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.725600 (E_RNA) where: Base-Base interactions energy: -19.175 where: short stacking energy: -18.576 Base-Backbone interact. energy: -0.219 local terms energy: -54.332228 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: 0.531 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -72.867558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.867558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.867558 (E_RNA) where: Base-Base interactions energy: -22.286 where: short stacking energy: -20.646 Base-Backbone interact. energy: -0.414 local terms energy: -50.167951 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: 2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -74.608233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.608233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.608233 (E_RNA) where: Base-Base interactions energy: -19.991 where: short stacking energy: -19.991 Base-Backbone interact. energy: -0.023 local terms energy: -54.594928 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -8.461 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -122.066994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.066994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.066994 (E_RNA) where: Base-Base interactions energy: -47.891 where: short stacking energy: -46.961 Base-Backbone interact. energy: -0.012 local terms energy: -74.164808 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -9.177 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: 349 Temperature: 0.950000 Total energy: -126.409935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.409935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.409935 (E_RNA) where: Base-Base interactions energy: -52.659 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.002 local terms energy: -73.749162 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -13.795 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: 349 Temperature: 1.000000 Total energy: -114.999031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.999031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.999031 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -46.115 Base-Backbone interact. energy: -0.367 local terms energy: -68.516288 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -103.909117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.909117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.909117 (E_RNA) where: Base-Base interactions energy: -39.435 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.893 local terms energy: -63.581100 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -99.530226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.530226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.530226 (E_RNA) where: Base-Base interactions energy: -32.681 where: short stacking energy: -32.681 Base-Backbone interact. energy: 1.201 local terms energy: -68.050538 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -10.722 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -93.258113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.258113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.258113 (E_RNA) where: Base-Base interactions energy: -28.855 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.415 local terms energy: -63.988496 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -7.051 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: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -87.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.451578 (E_RNA) where: Base-Base interactions energy: -29.041 where: short stacking energy: -29.203 Base-Backbone interact. energy: -0.202 local terms energy: -58.209371 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -77.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.550146 (E_RNA) where: Base-Base interactions energy: -25.384 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.187 local terms energy: -51.979015 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -76.741027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.741027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.741027 (E_RNA) where: Base-Base interactions energy: -24.998 where: short stacking energy: -24.998 Base-Backbone interact. energy: 0.240 local terms energy: -51.983037 where: bonds (distance) C4'-P energy: -6.900 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -64.845628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.845628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.845628 (E_RNA) where: Base-Base interactions energy: -10.821 where: short stacking energy: -9.589 Base-Backbone interact. energy: -0.631 local terms energy: -53.393663 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -129.009318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.009318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.009318 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -52.093 Base-Backbone interact. energy: -0.002 local terms energy: -76.914960 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -116.538973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.538973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538973 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -46.622 Base-Backbone interact. energy: -0.126 local terms energy: -69.790628 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -110.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.023798 (E_RNA) where: Base-Base interactions energy: -34.255 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.034 local terms energy: -75.735100 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -102.182097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.182097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.182097 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -33.972 Base-Backbone interact. energy: 0.311 local terms energy: -61.555475 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -3.556 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -102.343881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.343881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.343881 (E_RNA) where: Base-Base interactions energy: -37.469 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.901 local terms energy: -63.974478 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -96.540479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.540479 (E_RNA) where: Base-Base interactions energy: -33.078 where: short stacking energy: -33.078 Base-Backbone interact. energy: -0.155 local terms energy: -63.308287 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -9.182 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: 350 Temperature: 1.200000 Total energy: -85.670105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.670105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.670105 (E_RNA) where: Base-Base interactions energy: -34.863 where: short stacking energy: -35.498 Base-Backbone interact. energy: -0.257 local terms energy: -50.550276 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -82.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399231 (E_RNA) where: Base-Base interactions energy: -30.458 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.116 local terms energy: -51.824416 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -4.543 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -73.073171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.073171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.073171 (E_RNA) where: Base-Base interactions energy: -19.196 where: short stacking energy: -17.720 Base-Backbone interact. energy: -0.162 local terms energy: -53.715910 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -75.002686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.002686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.002686 (E_RNA) where: Base-Base interactions energy: -22.512 where: short stacking energy: -23.312 Base-Backbone interact. energy: -0.418 local terms energy: -52.072497 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -124.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.413994 (E_RNA) where: Base-Base interactions energy: -52.600 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.025 local terms energy: -71.788996 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -10.994 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -134.947714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.947714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.947714 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.003 local terms energy: -78.598708 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -20.185 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -98.712752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.712752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.712752 (E_RNA) where: Base-Base interactions energy: -34.868 where: short stacking energy: -34.868 Base-Backbone interact. energy: -0.079 local terms energy: -63.766042 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -112.325629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.325629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.325629 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.283 local terms energy: -70.707388 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -88.690725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.690725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.690725 (E_RNA) where: Base-Base interactions energy: -27.692 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.004 local terms energy: -60.994032 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -2.823 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -94.718883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.718883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.718883 (E_RNA) where: Base-Base interactions energy: -29.474 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.208 local terms energy: -65.037111 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -8.308 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -80.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.697667 (E_RNA) where: Base-Base interactions energy: -24.330 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.151 local terms energy: -56.217294 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -76.216114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.216114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.216114 (E_RNA) where: Base-Base interactions energy: -23.282 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.267 local terms energy: -52.667759 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -76.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.446963 (E_RNA) where: Base-Base interactions energy: -20.002 where: short stacking energy: -19.118 Base-Backbone interact. energy: -1.614 local terms energy: -54.830862 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -3.305 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: 351 Temperature: 1.350000 Total energy: -76.162553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.162553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.162553 (E_RNA) where: Base-Base interactions energy: -20.062 where: short stacking energy: -17.730 Base-Backbone interact. energy: 3.964 local terms energy: -60.064578 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -7.182 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: 352 Temperature: 0.900000 Total energy: -121.920657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.920657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.920657 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.455 local terms energy: -70.662630 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -117.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.105272 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.075 local terms energy: -69.701750 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -109.717937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.717937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.717937 (E_RNA) where: Base-Base interactions energy: -42.376 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.114 local terms energy: -67.228497 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -98.573596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.573596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.573596 (E_RNA) where: Base-Base interactions energy: -37.021 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.026 local terms energy: -61.526333 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -92.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737568 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.498 local terms energy: -62.691246 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -5.764 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -99.261570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.261570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.261570 (E_RNA) where: Base-Base interactions energy: -29.644 where: short stacking energy: -30.085 Base-Backbone interact. energy: -1.073 local terms energy: -68.545010 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -89.231030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.231030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.231030 (E_RNA) where: Base-Base interactions energy: -29.560 where: short stacking energy: -29.560 Base-Backbone interact. energy: -0.254 local terms energy: -59.417330 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -75.711585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.711585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.711585 (E_RNA) where: Base-Base interactions energy: -24.282 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.297 local terms energy: -51.132964 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -11.765 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -74.496261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.496261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.496261 (E_RNA) where: Base-Base interactions energy: -22.235 where: short stacking energy: -22.437 Base-Backbone interact. energy: -0.612 local terms energy: -51.649765 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -8.438 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -71.151401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.151401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.151401 (E_RNA) where: Base-Base interactions energy: -13.129 where: short stacking energy: -13.129 Base-Backbone interact. energy: -0.177 local terms energy: -57.846035 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -131.800283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.800283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.800283 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.114 local terms energy: -76.766746 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -116.254454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.254454 (E_RNA) where: Base-Base interactions energy: -51.501 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.008 local terms energy: -64.745722 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -109.627477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.627477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.627477 (E_RNA) where: Base-Base interactions energy: -43.803 where: short stacking energy: -43.803 Base-Backbone interact. energy: 0.112 local terms energy: -65.936927 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -90.987121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987121 (E_RNA) where: Base-Base interactions energy: -23.371 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.153 local terms energy: -67.463405 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -94.369342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.369342 (E_RNA) where: Base-Base interactions energy: -36.025 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.246 local terms energy: -58.098167 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -93.766923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766923 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -39.080 Base-Backbone interact. energy: 0.133 local terms energy: -54.541948 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -85.518844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.518844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.518844 (E_RNA) where: Base-Base interactions energy: -24.326 where: short stacking energy: -24.326 Base-Backbone interact. energy: -0.731 local terms energy: -60.462494 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -11.884 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: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -73.141808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.141808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.141808 (E_RNA) where: Base-Base interactions energy: -21.994 where: short stacking energy: -21.994 Base-Backbone interact. energy: -0.054 local terms energy: -51.094365 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -76.453278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.453278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.453278 (E_RNA) where: Base-Base interactions energy: -19.884 where: short stacking energy: -17.998 Base-Backbone interact. energy: -0.166 local terms energy: -56.403376 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -1.123 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -68.276769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.276769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.276769 (E_RNA) where: Base-Base interactions energy: -17.814 where: short stacking energy: -17.814 Base-Backbone interact. energy: -1.491 local terms energy: -48.971924 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -7.833 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -125.045982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.045982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.045982 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -49.937 Base-Backbone interact. energy: -0.210 local terms energy: -74.898148 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -12.312 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -114.631217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.631217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.631217 (E_RNA) where: Base-Base interactions energy: -43.536 where: short stacking energy: -42.775 Base-Backbone interact. energy: -0.004 local terms energy: -71.091105 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -100.308816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.308816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308816 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.150 local terms energy: -65.870339 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -8.411 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: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -110.089255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.089255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.089255 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.038 local terms energy: -61.852265 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -95.530144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.530144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.530144 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -37.302 Base-Backbone interact. energy: -0.291 local terms energy: -56.928736 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -0.776 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -87.752135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.752135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.752135 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.206 local terms energy: -51.413618 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -78.101738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.101738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.101738 (E_RNA) where: Base-Base interactions energy: -22.832 where: short stacking energy: -19.249 Base-Backbone interact. energy: -0.107 local terms energy: -55.163440 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: 0.637 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -78.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.610701 (E_RNA) where: Base-Base interactions energy: -22.533 where: short stacking energy: -22.087 Base-Backbone interact. energy: -0.766 local terms energy: -55.312001 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -68.050837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.050837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.050837 (E_RNA) where: Base-Base interactions energy: -22.883 where: short stacking energy: -22.064 Base-Backbone interact. energy: -1.153 local terms energy: -44.014980 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -71.845916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.845916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.845916 (E_RNA) where: Base-Base interactions energy: -20.948 where: short stacking energy: -20.285 Base-Backbone interact. energy: -0.163 local terms energy: -50.734979 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -5.852 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: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -129.058322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.058322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.058322 (E_RNA) where: Base-Base interactions energy: -49.655 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.008 local terms energy: -79.395071 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -14.181 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -109.128105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.128105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.128105 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -42.992 Base-Backbone interact. energy: -0.277 local terms energy: -65.859552 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -8.915 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: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -108.275670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.275670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.275670 (E_RNA) where: Base-Base interactions energy: -41.709 where: short stacking energy: -37.781 Base-Backbone interact. energy: 0.158 local terms energy: -66.725214 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -10.523 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -107.952172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.952172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.952172 (E_RNA) where: Base-Base interactions energy: -42.425 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.152 local terms energy: -65.375029 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -110.520461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.520461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.520461 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.022 local terms energy: -71.315463 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -90.286446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.286446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.286446 (E_RNA) where: Base-Base interactions energy: -30.746 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.013 local terms energy: -59.526744 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -7.307 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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -77.921285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.921285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.921285 (E_RNA) where: Base-Base interactions energy: -24.282 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.074 local terms energy: -53.565380 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -83.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.008375 (E_RNA) where: Base-Base interactions energy: -26.513 where: short stacking energy: -26.513 Base-Backbone interact. energy: -0.014 local terms energy: -56.481112 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -72.614299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.614299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.614299 (E_RNA) where: Base-Base interactions energy: -20.834 where: short stacking energy: -18.493 Base-Backbone interact. energy: 1.082 local terms energy: -52.861736 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: 0.974 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -76.822078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.822078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.822078 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -29.524 Base-Backbone interact. energy: 0.704 local terms energy: -49.493333 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: 0.959 tors. eta vs tors. theta energy: -4.661 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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -130.493991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.493991 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.091 local terms energy: -77.953965 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -112.886158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.886158 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -40.183 Base-Backbone interact. energy: 0.019 local terms energy: -67.160698 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -112.746189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.746189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.746189 (E_RNA) where: Base-Base interactions energy: -45.376 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.535 local terms energy: -66.835691 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -108.720030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720030 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -44.806 Base-Backbone interact. energy: -0.260 local terms energy: -63.654072 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -10.317 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -83.954357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.954357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.954357 (E_RNA) where: Base-Base interactions energy: -22.905 where: short stacking energy: -22.905 Base-Backbone interact. energy: -0.083 local terms energy: -60.966312 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -92.556584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556584 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -38.026 Base-Backbone interact. energy: 0.748 local terms energy: -55.278115 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -78.989038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.989038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.989038 (E_RNA) where: Base-Base interactions energy: -26.939 where: short stacking energy: -26.793 Base-Backbone interact. energy: -0.559 local terms energy: -51.491293 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -75.136595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.136595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.136595 (E_RNA) where: Base-Base interactions energy: -23.421 where: short stacking energy: -23.421 Base-Backbone interact. energy: 0.670 local terms energy: -52.385883 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -4.509 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -69.574070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.574070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.574070 (E_RNA) where: Base-Base interactions energy: -20.287 where: short stacking energy: -19.987 Base-Backbone interact. energy: -0.199 local terms energy: -49.088196 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -6.011 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -74.407066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.407066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.407066 (E_RNA) where: Base-Base interactions energy: -19.332 where: short stacking energy: -20.247 Base-Backbone interact. energy: -0.133 local terms energy: -54.941848 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -135.446005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.446005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.446005 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -53.616 Base-Backbone interact. energy: -0.036 local terms energy: -78.344346 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -124.509182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.509182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509182 (E_RNA) where: Base-Base interactions energy: -48.111 where: short stacking energy: -48.111 Base-Backbone interact. energy: -0.011 local terms energy: -76.387546 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -102.024257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.024257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.024257 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -33.431 Base-Backbone interact. energy: 0.003 local terms energy: -66.077229 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -96.284237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.284237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.284237 (E_RNA) where: Base-Base interactions energy: -35.270 where: short stacking energy: -33.635 Base-Backbone interact. energy: -0.197 local terms energy: -60.817477 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -89.496968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496968 (E_RNA) where: Base-Base interactions energy: -29.529 where: short stacking energy: -29.183 Base-Backbone interact. energy: -0.062 local terms energy: -59.906005 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -8.530 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -83.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.372430 (E_RNA) where: Base-Base interactions energy: -29.789 where: short stacking energy: -29.252 Base-Backbone interact. energy: -0.205 local terms energy: -53.378037 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -83.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.710788 (E_RNA) where: Base-Base interactions energy: -27.992 where: short stacking energy: -22.970 Base-Backbone interact. energy: -0.884 local terms energy: -54.835595 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -85.274350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.274350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.274350 (E_RNA) where: Base-Base interactions energy: -27.774 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.812 local terms energy: -56.688399 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -67.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.967283 (E_RNA) where: Base-Base interactions energy: -16.908 where: short stacking energy: -16.908 Base-Backbone interact. energy: -1.915 local terms energy: -49.143718 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -70.364972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.364972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.364972 (E_RNA) where: Base-Base interactions energy: -13.910 where: short stacking energy: -13.910 Base-Backbone interact. energy: -0.031 local terms energy: -56.423482 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -1.806 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -123.376026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.376026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.376026 (E_RNA) where: Base-Base interactions energy: -51.830 where: short stacking energy: -50.543 Base-Backbone interact. energy: -0.015 local terms energy: -71.531617 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -14.215 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -114.731860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.731860 (E_RNA) where: Base-Base interactions energy: -50.116 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.200 local terms energy: -64.415191 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -101.323047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.323047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.323047 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -37.435 Base-Backbone interact. energy: -0.113 local terms energy: -63.774655 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -90.635124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635124 (E_RNA) where: Base-Base interactions energy: -29.110 where: short stacking energy: -29.203 Base-Backbone interact. energy: -1.190 local terms energy: -60.335438 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -98.708825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.708825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.708825 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -34.328 Base-Backbone interact. energy: -0.024 local terms energy: -64.356574 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -11.217 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -91.898124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.898124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.898124 (E_RNA) where: Base-Base interactions energy: -28.570 where: short stacking energy: -29.070 Base-Backbone interact. energy: -0.481 local terms energy: -62.847953 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -87.564313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.564313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.564313 (E_RNA) where: Base-Base interactions energy: -31.828 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.069 local terms energy: -55.667798 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -76.544313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.544313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.544313 (E_RNA) where: Base-Base interactions energy: -19.069 where: short stacking energy: -19.069 Base-Backbone interact. energy: -0.011 local terms energy: -57.464521 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -69.199823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.199823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.199823 (E_RNA) where: Base-Base interactions energy: -20.313 where: short stacking energy: -20.313 Base-Backbone interact. energy: -0.555 local terms energy: -48.331827 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: 1.898 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -72.691215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.691215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.691215 (E_RNA) where: Base-Base interactions energy: -22.851 where: short stacking energy: -23.069 Base-Backbone interact. energy: -0.249 local terms energy: -49.591441 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -110.531306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.531306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.531306 (E_RNA) where: Base-Base interactions energy: -37.850 where: short stacking energy: -37.850 Base-Backbone interact. energy: -0.187 local terms energy: -72.494036 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.191 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -120.157172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.157172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.157172 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -48.338 Base-Backbone interact. energy: -0.055 local terms energy: -71.763847 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -104.670034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.670034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.670034 (E_RNA) where: Base-Base interactions energy: -40.378 where: short stacking energy: -40.833 Base-Backbone interact. energy: 0.824 local terms energy: -65.115719 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -100.557476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.557476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.557476 (E_RNA) where: Base-Base interactions energy: -34.340 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.100 local terms energy: -66.117727 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -82.704723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.704723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.704723 (E_RNA) where: Base-Base interactions energy: -22.637 where: short stacking energy: -22.637 Base-Backbone interact. energy: -0.232 local terms energy: -59.835029 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -94.758663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.758663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.758663 (E_RNA) where: Base-Base interactions energy: -28.846 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.098 local terms energy: -65.814921 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -9.310 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -84.945201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.945201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.945201 (E_RNA) where: Base-Base interactions energy: -31.457 where: short stacking energy: -31.624 Base-Backbone interact. energy: 0.218 local terms energy: -53.706167 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -3.393 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -77.431682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.431682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.431682 (E_RNA) where: Base-Base interactions energy: -22.477 where: short stacking energy: -22.477 Base-Backbone interact. energy: 3.111 local terms energy: -58.065644 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -77.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.416031 (E_RNA) where: Base-Base interactions energy: -22.818 where: short stacking energy: -22.356 Base-Backbone interact. energy: 0.341 local terms energy: -54.938876 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -81.687612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.687612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.687612 (E_RNA) where: Base-Base interactions energy: -29.504 where: short stacking energy: -29.131 Base-Backbone interact. energy: 4.414 local terms energy: -56.597690 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -118.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.588519 (E_RNA) where: Base-Base interactions energy: -42.825 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.187 local terms energy: -75.576614 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -11.045 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -106.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.213815 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -43.698 Base-Backbone interact. energy: -0.114 local terms energy: -62.402338 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -104.632222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.632222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.632222 (E_RNA) where: Base-Base interactions energy: -37.589 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.081 local terms energy: -66.962380 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -94.228757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.228757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.228757 (E_RNA) where: Base-Base interactions energy: -29.603 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.073 local terms energy: -64.552551 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -93.002364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.002364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.002364 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.218 local terms energy: -58.426218 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -86.591587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.591587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.591587 (E_RNA) where: Base-Base interactions energy: -34.634 where: short stacking energy: -34.634 Base-Backbone interact. energy: -0.248 local terms energy: -51.708652 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -7.049 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -92.019516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.019516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.019516 (E_RNA) where: Base-Base interactions energy: -35.247 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.598 local terms energy: -56.173943 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -7.873 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -81.830936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.830936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.830936 (E_RNA) where: Base-Base interactions energy: -34.305 where: short stacking energy: -32.521 Base-Backbone interact. energy: -0.146 local terms energy: -47.379633 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -0.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -75.201420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.201420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.201420 (E_RNA) where: Base-Base interactions energy: -15.679 where: short stacking energy: -15.679 Base-Backbone interact. energy: 0.130 local terms energy: -59.652133 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -78.356128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.356128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.356128 (E_RNA) where: Base-Base interactions energy: -19.718 where: short stacking energy: -17.459 Base-Backbone interact. energy: -0.037 local terms energy: -58.601039 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -6.108 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: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -123.600209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.600209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600209 (E_RNA) where: Base-Base interactions energy: -49.720 where: short stacking energy: -49.720 Base-Backbone interact. energy: 0.213 local terms energy: -74.093585 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -106.652251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652251 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -37.355 Base-Backbone interact. energy: -0.310 local terms energy: -62.648838 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -104.467908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.467908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.467908 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -37.615 Base-Backbone interact. energy: -0.056 local terms energy: -65.026322 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -98.783369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783369 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -33.808 Base-Backbone interact. energy: -0.008 local terms energy: -66.036449 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -86.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.627687 (E_RNA) where: Base-Base interactions energy: -28.137 where: short stacking energy: -28.137 Base-Backbone interact. energy: 1.282 local terms energy: -59.772977 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -105.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.354841 (E_RNA) where: Base-Base interactions energy: -38.315 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.019 local terms energy: -67.021591 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -78.267225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.267225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.267225 (E_RNA) where: Base-Base interactions energy: -20.435 where: short stacking energy: -20.435 Base-Backbone interact. energy: -1.262 local terms energy: -56.570194 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -82.534319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.534319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.534319 (E_RNA) where: Base-Base interactions energy: -28.510 where: short stacking energy: -28.510 Base-Backbone interact. energy: 0.916 local terms energy: -54.940536 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -69.365002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.365002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.365002 (E_RNA) where: Base-Base interactions energy: -19.081 where: short stacking energy: -15.163 Base-Backbone interact. energy: 0.489 local terms energy: -50.773594 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -73.835910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.835910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.835910 (E_RNA) where: Base-Base interactions energy: -18.904 where: short stacking energy: -19.204 Base-Backbone interact. energy: 0.646 local terms energy: -55.578232 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -112.252916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.252916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.252916 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.543 local terms energy: -70.626351 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -122.258774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.258774 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.067 local terms energy: -71.949739 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -11.370 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: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -102.403916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403916 (E_RNA) where: Base-Base interactions energy: -41.503 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.171 local terms energy: -60.730476 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -7.620 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -99.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.139464 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -37.842 Base-Backbone interact. energy: -0.322 local terms energy: -60.719031 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -89.002980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.002980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.002980 (E_RNA) where: Base-Base interactions energy: -28.620 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.051 local terms energy: -60.331646 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -95.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.182761 (E_RNA) where: Base-Base interactions energy: -25.781 where: short stacking energy: -24.901 Base-Backbone interact. energy: -0.570 local terms energy: -68.831406 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -10.154 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: 362 Temperature: 1.200000 Total energy: -93.230520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.230520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.230520 (E_RNA) where: Base-Base interactions energy: -29.549 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.342 local terms energy: -63.339720 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -4.867 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -85.546812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.546812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.546812 (E_RNA) where: Base-Base interactions energy: -28.140 where: short stacking energy: -26.486 Base-Backbone interact. energy: -1.059 local terms energy: -56.347833 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -77.893848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.893848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.893848 (E_RNA) where: Base-Base interactions energy: -24.169 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.216 local terms energy: -53.509144 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -73.138026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.138026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.138026 (E_RNA) where: Base-Base interactions energy: -21.682 where: short stacking energy: -21.752 Base-Backbone interact. energy: -0.119 local terms energy: -51.337499 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -119.129903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.129903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.129903 (E_RNA) where: Base-Base interactions energy: -47.258 where: short stacking energy: -47.258 Base-Backbone interact. energy: -0.003 local terms energy: -71.868894 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -15.108 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -111.761549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761549 (E_RNA) where: Base-Base interactions energy: -44.389 where: short stacking energy: -44.389 Base-Backbone interact. energy: -1.017 local terms energy: -66.355726 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -102.062583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062583 (E_RNA) where: Base-Base interactions energy: -33.783 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.916 local terms energy: -67.363056 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -101.541346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.541346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541346 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -33.463 Base-Backbone interact. energy: -0.317 local terms energy: -65.643237 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -8.096 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: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -91.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.791163 (E_RNA) where: Base-Base interactions energy: -27.935 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.268 local terms energy: -63.587599 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -7.440 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: 363 Temperature: 1.150000 Total energy: -91.282117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282117 (E_RNA) where: Base-Base interactions energy: -34.637 where: short stacking energy: -33.021 Base-Backbone interact. energy: 1.015 local terms energy: -57.659736 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -4.273 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -80.149131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.149131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.149131 (E_RNA) where: Base-Base interactions energy: -22.597 where: short stacking energy: -20.231 Base-Backbone interact. energy: -0.122 local terms energy: -57.430577 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -86.613548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.613548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613548 (E_RNA) where: Base-Base interactions energy: -25.881 where: short stacking energy: -25.881 Base-Backbone interact. energy: -0.195 local terms energy: -60.538110 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -2.556 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -74.682898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.682898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.682898 (E_RNA) where: Base-Base interactions energy: -24.113 where: short stacking energy: -24.113 Base-Backbone interact. energy: 0.872 local terms energy: -51.441946 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -7.954 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: 363 Temperature: 1.350000 Total energy: -71.750841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.750841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.750841 (E_RNA) where: Base-Base interactions energy: -21.510 where: short stacking energy: -21.510 Base-Backbone interact. energy: -0.040 local terms energy: -50.201654 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: 2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -118.553809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.553809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553809 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -48.552 Base-Backbone interact. energy: -0.131 local terms energy: -69.870794 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -11.351 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -123.894896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.894896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.894896 (E_RNA) where: Base-Base interactions energy: -51.693 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.051 local terms energy: -72.150752 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -16.894 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: 364 Temperature: 1.000000 Total energy: -120.912397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.912397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.912397 (E_RNA) where: Base-Base interactions energy: -46.851 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.096 local terms energy: -73.965364 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -13.516 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -102.710910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.710910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.710910 (E_RNA) where: Base-Base interactions energy: -38.848 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.110 local terms energy: -63.752211 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -96.620338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.620338 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -40.792 Base-Backbone interact. energy: -0.029 local terms energy: -54.683818 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -3.021 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -88.345144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.345144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345144 (E_RNA) where: Base-Base interactions energy: -31.655 where: short stacking energy: -31.653 Base-Backbone interact. energy: 0.797 local terms energy: -57.487493 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -84.782676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.782676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.782676 (E_RNA) where: Base-Base interactions energy: -25.891 where: short stacking energy: -25.743 Base-Backbone interact. energy: -0.090 local terms energy: -58.801400 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -81.928611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.928611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.928611 (E_RNA) where: Base-Base interactions energy: -22.682 where: short stacking energy: -22.682 Base-Backbone interact. energy: -0.840 local terms energy: -58.406216 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: 0.703 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -79.068755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.068755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.068755 (E_RNA) where: Base-Base interactions energy: -19.110 where: short stacking energy: -19.110 Base-Backbone interact. energy: -0.312 local terms energy: -59.647101 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -75.325565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.325565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.325565 (E_RNA) where: Base-Base interactions energy: -27.613 where: short stacking energy: -27.613 Base-Backbone interact. energy: -0.097 local terms energy: -47.615588 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 2.192 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -122.648482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.648482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.648482 (E_RNA) where: Base-Base interactions energy: -51.032 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.744 local terms energy: -70.871683 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -114.045790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.045790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.045790 (E_RNA) where: Base-Base interactions energy: -50.201 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.011 local terms energy: -63.833745 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -104.447919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.447919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.447919 (E_RNA) where: Base-Base interactions energy: -34.128 where: short stacking energy: -34.128 Base-Backbone interact. energy: -0.137 local terms energy: -70.183013 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -8.770 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -98.472221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.472221 (E_RNA) where: Base-Base interactions energy: -35.298 where: short stacking energy: -35.012 Base-Backbone interact. energy: -0.052 local terms energy: -63.121839 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -4.741 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: 365 Temperature: 1.100000 Total energy: -104.362670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.362670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.362670 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.002 local terms energy: -63.016957 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -10.330 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -92.878680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.878680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.878680 (E_RNA) where: Base-Base interactions energy: -31.798 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.347 local terms energy: -60.733660 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -6.709 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -84.392276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.392276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.392276 (E_RNA) where: Base-Base interactions energy: -26.326 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.685 local terms energy: -57.380504 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -2.536 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -77.900140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.900140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.900140 (E_RNA) where: Base-Base interactions energy: -17.996 where: short stacking energy: -17.996 Base-Backbone interact. energy: -0.223 local terms energy: -59.681344 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -72.913379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.913379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.913379 (E_RNA) where: Base-Base interactions energy: -20.801 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.087 local terms energy: -52.025180 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: 5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -78.031905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.031905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.031905 (E_RNA) where: Base-Base interactions energy: -23.571 where: short stacking energy: -22.912 Base-Backbone interact. energy: -0.817 local terms energy: -53.644133 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -111.473266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.473266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.473266 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.001 local terms energy: -61.860719 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -105.702101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.702101 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.029 local terms energy: -69.414412 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -105.379682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.379682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.379682 (E_RNA) where: Base-Base interactions energy: -37.743 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.190 local terms energy: -67.446712 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -99.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.479666 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.103 local terms energy: -60.231175 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -95.381509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.381509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.381509 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -25.950 Base-Backbone interact. energy: -0.141 local terms energy: -67.397737 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -14.216 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: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -94.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.239468 (E_RNA) where: Base-Base interactions energy: -31.294 where: short stacking energy: -31.294 Base-Backbone interact. energy: 0.294 local terms energy: -63.239818 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -6.130 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -101.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.533280 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.131 local terms energy: -64.697213 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -77.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.383391 (E_RNA) where: Base-Base interactions energy: -24.124 where: short stacking energy: -22.395 Base-Backbone interact. energy: -0.133 local terms energy: -53.126353 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -86.326137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.326137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.326137 (E_RNA) where: Base-Base interactions energy: -28.268 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.095 local terms energy: -57.963110 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -7.515 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -82.377930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.377930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.377930 (E_RNA) where: Base-Base interactions energy: -25.030 where: short stacking energy: -25.030 Base-Backbone interact. energy: -0.167 local terms energy: -57.180892 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -112.359558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.359558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.359558 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.048 local terms energy: -67.920513 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -106.219123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.219123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.219123 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.025 local terms energy: -68.327873 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -9.165 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -108.556459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.556459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.556459 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -42.551 Base-Backbone interact. energy: -0.143 local terms energy: -63.016507 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -103.571311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.571311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.571311 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.193 local terms energy: -63.244864 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -10.734 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -95.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.299137 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -37.957 Base-Backbone interact. energy: 0.360 local terms energy: -57.701367 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -99.661729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.661729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.661729 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -39.781 Base-Backbone interact. energy: -0.192 local terms energy: -58.998765 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -6.535 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -86.181840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.181840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.181840 (E_RNA) where: Base-Base interactions energy: -28.488 where: short stacking energy: -28.505 Base-Backbone interact. energy: -0.249 local terms energy: -57.445099 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -5.971 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: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -93.460517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.460517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.460517 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -33.502 Base-Backbone interact. energy: -0.115 local terms energy: -59.843664 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -72.249104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.249104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.249104 (E_RNA) where: Base-Base interactions energy: -20.044 where: short stacking energy: -18.131 Base-Backbone interact. energy: 1.260 local terms energy: -53.464520 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -2.553 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -72.009004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.009004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.009004 (E_RNA) where: Base-Base interactions energy: -23.036 where: short stacking energy: -23.668 Base-Backbone interact. energy: 0.190 local terms energy: -49.162981 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -5.376 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -113.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.393149 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -44.538 Base-Backbone interact. energy: -1.274 local terms energy: -65.827208 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -4.903 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -107.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492691 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -38.021 Base-Backbone interact. energy: -0.230 local terms energy: -64.962968 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -111.503076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.503076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.503076 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.040 local terms energy: -66.781974 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -10.561 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -97.521549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.521549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.521549 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -37.016 Base-Backbone interact. energy: 1.854 local terms energy: -62.359890 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -6.214 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -103.414027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.414027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.414027 (E_RNA) where: Base-Base interactions energy: -35.002 where: short stacking energy: -35.143 Base-Backbone interact. energy: -0.226 local terms energy: -68.186253 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -12.462 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -86.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.326606 (E_RNA) where: Base-Base interactions energy: -33.155 where: short stacking energy: -33.155 Base-Backbone interact. energy: -0.104 local terms energy: -53.067262 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -83.255580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.255580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.255580 (E_RNA) where: Base-Base interactions energy: -21.409 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.035 local terms energy: -61.811074 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -2.567 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -80.224924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.224924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.224924 (E_RNA) where: Base-Base interactions energy: -20.703 where: short stacking energy: -20.203 Base-Backbone interact. energy: -0.485 local terms energy: -59.036663 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -73.141703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.141703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.141703 (E_RNA) where: Base-Base interactions energy: -24.606 where: short stacking energy: -21.437 Base-Backbone interact. energy: -0.347 local terms energy: -48.189514 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -69.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.160762 (E_RNA) where: Base-Base interactions energy: -14.227 where: short stacking energy: -13.957 Base-Backbone interact. energy: -0.278 local terms energy: -54.655596 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -125.403932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.403932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.403932 (E_RNA) where: Base-Base interactions energy: -56.381 where: short stacking energy: -54.513 Base-Backbone interact. energy: 5.808 local terms energy: -74.831152 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -115.328456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.328456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.328456 (E_RNA) where: Base-Base interactions energy: -45.777 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.022 local terms energy: -69.529323 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -9.242 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -102.997106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.997106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997106 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -34.186 Base-Backbone interact. energy: -0.134 local terms energy: -68.677249 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -94.911813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.911813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.911813 (E_RNA) where: Base-Base interactions energy: -27.051 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.311 local terms energy: -67.549759 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -8.046 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -86.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.349300 (E_RNA) where: Base-Base interactions energy: -26.761 where: short stacking energy: -27.061 Base-Backbone interact. energy: -1.292 local terms energy: -58.295858 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -6.011 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -92.787486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.787486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.787486 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -35.215 Base-Backbone interact. energy: -0.086 local terms energy: -57.486771 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -5.365 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -82.489102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.489102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.489102 (E_RNA) where: Base-Base interactions energy: -30.164 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.279 local terms energy: -52.045855 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -1.315 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -73.617037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.617037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.617037 (E_RNA) where: Base-Base interactions energy: -21.821 where: short stacking energy: -21.552 Base-Backbone interact. energy: -0.368 local terms energy: -51.428052 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: 3.075 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -89.640288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.640288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.640288 (E_RNA) where: Base-Base interactions energy: -29.547 where: short stacking energy: -29.647 Base-Backbone interact. energy: -0.155 local terms energy: -59.937398 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -70.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.481064 (E_RNA) where: Base-Base interactions energy: -11.792 where: short stacking energy: -11.792 Base-Backbone interact. energy: -0.173 local terms energy: -58.516211 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -125.635568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635568 (E_RNA) where: Base-Base interactions energy: -54.759 where: short stacking energy: -54.759 Base-Backbone interact. energy: 0.351 local terms energy: -71.228370 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -9.812 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -113.083335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.083335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.083335 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.066 local terms energy: -66.118706 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -111.084231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.084231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.084231 (E_RNA) where: Base-Base interactions energy: -42.080 where: short stacking energy: -42.080 Base-Backbone interact. energy: -0.767 local terms energy: -68.236939 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -101.668355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.668355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.668355 (E_RNA) where: Base-Base interactions energy: -40.026 where: short stacking energy: -40.026 Base-Backbone interact. energy: -0.217 local terms energy: -61.425633 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -95.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.298553 (E_RNA) where: Base-Base interactions energy: -28.267 where: short stacking energy: -28.267 Base-Backbone interact. energy: 0.149 local terms energy: -67.180727 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -103.650417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.650417 (E_RNA) where: Base-Base interactions energy: -40.226 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.080 local terms energy: -63.344586 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.006 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -86.974849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.974849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.974849 (E_RNA) where: Base-Base interactions energy: -35.259 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.037 local terms energy: -51.678336 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -76.207468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.207468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.207468 (E_RNA) where: Base-Base interactions energy: -18.652 where: short stacking energy: -16.286 Base-Backbone interact. energy: -0.322 local terms energy: -57.233870 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 2.029 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: 370 Temperature: 1.300000 Total energy: -85.313554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.313554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.313554 (E_RNA) where: Base-Base interactions energy: -24.015 where: short stacking energy: -24.015 Base-Backbone interact. energy: -0.053 local terms energy: -61.245638 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -12.272 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -75.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.076952 (E_RNA) where: Base-Base interactions energy: -20.769 where: short stacking energy: -20.769 Base-Backbone interact. energy: 1.306 local terms energy: -55.613986 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -8.163 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -125.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.689529 (E_RNA) where: Base-Base interactions energy: -49.936 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.004 local terms energy: -75.749193 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -105.408183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408183 (E_RNA) where: Base-Base interactions energy: -32.950 where: short stacking energy: -32.950 Base-Backbone interact. energy: -0.143 local terms energy: -72.314892 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -105.346574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.346574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.346574 (E_RNA) where: Base-Base interactions energy: -40.926 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.021 local terms energy: -64.399592 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -93.735706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.735706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.735706 (E_RNA) where: Base-Base interactions energy: -28.715 where: short stacking energy: -28.715 Base-Backbone interact. energy: -0.662 local terms energy: -64.357847 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -6.252 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -97.170809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.170809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.170809 (E_RNA) where: Base-Base interactions energy: -34.382 where: short stacking energy: -34.382 Base-Backbone interact. energy: -0.035 local terms energy: -62.753669 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -6.827 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -99.866505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.866505 (E_RNA) where: Base-Base interactions energy: -37.749 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.070 local terms energy: -62.048218 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -6.580 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -87.587529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.587529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.587529 (E_RNA) where: Base-Base interactions energy: -23.213 where: short stacking energy: -23.213 Base-Backbone interact. energy: -0.150 local terms energy: -64.224650 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -7.214 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -78.851674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.851674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.851674 (E_RNA) where: Base-Base interactions energy: -25.194 where: short stacking energy: -25.194 Base-Backbone interact. energy: -0.278 local terms energy: -53.379522 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -7.123 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -71.532727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.532727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.532727 (E_RNA) where: Base-Base interactions energy: -19.589 where: short stacking energy: -19.589 Base-Backbone interact. energy: 1.140 local terms energy: -53.083667 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -71.671137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.671137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.671137 (E_RNA) where: Base-Base interactions energy: -19.077 where: short stacking energy: -18.989 Base-Backbone interact. energy: -0.080 local terms energy: -52.514314 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -3.054 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -139.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.265010 (E_RNA) where: Base-Base interactions energy: -56.603 where: short stacking energy: -56.603 Base-Backbone interact. energy: -0.001 local terms energy: -82.661309 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -100.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.196483 (E_RNA) where: Base-Base interactions energy: -36.126 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.206 local terms energy: -63.864418 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -5.600 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -96.642994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.642994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.642994 (E_RNA) where: Base-Base interactions energy: -30.199 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.834 local terms energy: -65.610156 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.017 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -93.797258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.797258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.797258 (E_RNA) where: Base-Base interactions energy: -28.947 where: short stacking energy: -28.947 Base-Backbone interact. energy: -0.102 local terms energy: -64.747968 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -1.380 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -93.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.290091 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -32.186 Base-Backbone interact. energy: -0.840 local terms energy: -60.567654 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -87.998988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.998988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.998988 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.104 local terms energy: -57.635033 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -88.523158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.523158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.523158 (E_RNA) where: Base-Base interactions energy: -23.995 where: short stacking energy: -22.444 Base-Backbone interact. energy: -0.116 local terms energy: -64.412009 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -82.646203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.646203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.646203 (E_RNA) where: Base-Base interactions energy: -28.293 where: short stacking energy: -28.293 Base-Backbone interact. energy: -0.241 local terms energy: -54.112842 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -72.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.270142 (E_RNA) where: Base-Base interactions energy: -27.873 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.398 local terms energy: -43.999519 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -9.532 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: 2.441 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -71.064658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.064658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.064658 (E_RNA) where: Base-Base interactions energy: -19.248 where: short stacking energy: -17.021 Base-Backbone interact. energy: -0.227 local terms energy: -51.589537 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -0.751 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -119.024609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024609 (E_RNA) where: Base-Base interactions energy: -46.509 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.126 local terms energy: -72.389218 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -9.756 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -116.306373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.306373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.306373 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.901 local terms energy: -67.852225 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -110.528586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.528586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.528586 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.006 local terms energy: -66.897781 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -7.999 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -95.867269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.867269 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -37.647 Base-Backbone interact. energy: -1.008 local terms energy: -56.934924 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -4.478 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -90.332792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.332792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.332792 (E_RNA) where: Base-Base interactions energy: -32.490 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.215 local terms energy: -57.628122 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -12.273 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -88.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.466390 (E_RNA) where: Base-Base interactions energy: -24.023 where: short stacking energy: -24.023 Base-Backbone interact. energy: -0.423 local terms energy: -64.020558 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -88.122204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.122204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.122204 (E_RNA) where: Base-Base interactions energy: -31.103 where: short stacking energy: -30.481 Base-Backbone interact. energy: -0.357 local terms energy: -56.662436 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -79.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.878802 (E_RNA) where: Base-Base interactions energy: -24.261 where: short stacking energy: -24.261 Base-Backbone interact. energy: -1.088 local terms energy: -54.529692 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -78.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.774857 (E_RNA) where: Base-Base interactions energy: -25.969 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.165 local terms energy: -52.640638 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -73.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.780784 (E_RNA) where: Base-Base interactions energy: -22.246 where: short stacking energy: -20.513 Base-Backbone interact. energy: -0.386 local terms energy: -51.148202 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -128.384570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.384570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.384570 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -54.603 Base-Backbone interact. energy: -0.047 local terms energy: -73.712073 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -12.464 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -117.005752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.005752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.005752 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.041 local terms energy: -69.465721 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -111.409580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.409580 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.253 local terms energy: -74.199003 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -94.133145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.133145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133145 (E_RNA) where: Base-Base interactions energy: -33.611 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.114 local terms energy: -60.407988 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -2.750 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -97.787203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.787203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.787203 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -35.093 Base-Backbone interact. energy: -1.017 local terms energy: -61.677779 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -9.190 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -86.894493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894493 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.143 local terms energy: -53.646897 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -78.844177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.844177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.844177 (E_RNA) where: Base-Base interactions energy: -25.230 where: short stacking energy: -23.308 Base-Backbone interact. energy: -0.268 local terms energy: -53.346899 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -83.191464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.191464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.191464 (E_RNA) where: Base-Base interactions energy: -26.000 where: short stacking energy: -26.000 Base-Backbone interact. energy: -0.109 local terms energy: -57.082590 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -72.601763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.601763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.601763 (E_RNA) where: Base-Base interactions energy: -24.536 where: short stacking energy: -24.536 Base-Backbone interact. energy: -0.241 local terms energy: -47.824597 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -6.951 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: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -77.975912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.975912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.975912 (E_RNA) where: Base-Base interactions energy: -22.852 where: short stacking energy: -22.320 Base-Backbone interact. energy: -0.004 local terms energy: -55.120396 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -3.329 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -123.849376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.849376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.849376 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.089 local terms energy: -76.543507 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -123.394802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394802 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.135 local terms energy: -73.505738 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -110.819978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.819978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.819978 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.001 local terms energy: -70.629783 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -13.972 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -104.313694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.313694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.313694 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.207 local terms energy: -67.472082 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -93.987843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.987843 (E_RNA) where: Base-Base interactions energy: -33.811 where: short stacking energy: -33.811 Base-Backbone interact. energy: 0.255 local terms energy: -60.431576 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -7.713 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -87.834075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.834075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.834075 (E_RNA) where: Base-Base interactions energy: -24.431 where: short stacking energy: -24.721 Base-Backbone interact. energy: -0.383 local terms energy: -63.020186 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -5.703 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: 375 Temperature: 1.200000 Total energy: -80.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.639763 (E_RNA) where: Base-Base interactions energy: -26.827 where: short stacking energy: -26.827 Base-Backbone interact. energy: 0.840 local terms energy: -54.651944 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -75.708155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.708155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.708155 (E_RNA) where: Base-Base interactions energy: -24.664 where: short stacking energy: -23.465 Base-Backbone interact. energy: -0.575 local terms energy: -50.469330 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -1.399 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -73.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.029854 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.080 local terms energy: -46.258215 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -77.363101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.363101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.363101 (E_RNA) where: Base-Base interactions energy: -26.081 where: short stacking energy: -25.234 Base-Backbone interact. energy: -0.049 local terms energy: -51.232936 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -130.577838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.577838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.577838 (E_RNA) where: Base-Base interactions energy: -49.920 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.135 local terms energy: -80.522454 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -18.944 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -113.311726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.311726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.311726 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.182 local terms energy: -66.497626 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -8.614 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -104.734152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.734152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.734152 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.312 local terms energy: -64.569774 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.228 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -99.332221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.332221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332221 (E_RNA) where: Base-Base interactions energy: -30.533 where: short stacking energy: -30.533 Base-Backbone interact. energy: -0.098 local terms energy: -68.701575 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -7.073 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -85.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508327 (E_RNA) where: Base-Base interactions energy: -20.952 where: short stacking energy: -20.117 Base-Backbone interact. energy: -0.246 local terms energy: -64.310134 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -3.502 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -91.512296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.512296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.512296 (E_RNA) where: Base-Base interactions energy: -30.862 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.067 local terms energy: -60.583247 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -74.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.459423 (E_RNA) where: Base-Base interactions energy: -23.512 where: short stacking energy: -23.512 Base-Backbone interact. energy: -0.376 local terms energy: -50.570602 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -85.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.052558 (E_RNA) where: Base-Base interactions energy: -25.886 where: short stacking energy: -25.050 Base-Backbone interact. energy: -0.055 local terms energy: -59.111021 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -68.788777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.788777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.788777 (E_RNA) where: Base-Base interactions energy: -19.355 where: short stacking energy: -18.836 Base-Backbone interact. energy: -1.023 local terms energy: -48.410555 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: 6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -78.346941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.346941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.346941 (E_RNA) where: Base-Base interactions energy: -16.708 where: short stacking energy: -17.082 Base-Backbone interact. energy: -0.267 local terms energy: -61.371287 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -11.308 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: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -119.946182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.946182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.946182 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -48.701 Base-Backbone interact. energy: -0.001 local terms energy: -71.244126 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -13.617 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -114.603290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603290 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -43.005 Base-Backbone interact. energy: -0.098 local terms energy: -70.660971 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -116.391716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.391716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.391716 (E_RNA) where: Base-Base interactions energy: -53.227 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.257 local terms energy: -62.907896 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -108.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.153338 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.042 local terms energy: -71.714987 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -103.109809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109809 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -32.497 Base-Backbone interact. energy: -0.009 local terms energy: -70.603785 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -11.936 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: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -89.714957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.714957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.714957 (E_RNA) where: Base-Base interactions energy: -26.201 where: short stacking energy: -26.201 Base-Backbone interact. energy: -0.296 local terms energy: -63.217525 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -75.507947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.507947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.507947 (E_RNA) where: Base-Base interactions energy: -25.448 where: short stacking energy: -25.448 Base-Backbone interact. energy: -0.129 local terms energy: -49.930873 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -8.001 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -75.651733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.651733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.651733 (E_RNA) where: Base-Base interactions energy: -16.600 where: short stacking energy: -16.523 Base-Backbone interact. energy: -0.179 local terms energy: -58.873034 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -14.023 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -69.056027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.056027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.056027 (E_RNA) where: Base-Base interactions energy: -13.115 where: short stacking energy: -13.515 Base-Backbone interact. energy: -0.012 local terms energy: -55.929149 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -67.069264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.069264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.069264 (E_RNA) where: Base-Base interactions energy: -24.582 where: short stacking energy: -24.365 Base-Backbone interact. energy: -0.310 local terms energy: -42.176957 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -3.652 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -127.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.837279 (E_RNA) where: Base-Base interactions energy: -56.531 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.070 local terms energy: -71.236592 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -114.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.504445 (E_RNA) where: Base-Base interactions energy: -40.490 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.052 local terms energy: -73.962627 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -110.536691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536691 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -43.287 Base-Backbone interact. energy: -0.129 local terms energy: -67.120318 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -113.517368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.517368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.517368 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.013 local terms energy: -72.283428 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -10.074 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -103.919943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.919943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919943 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.029 local terms energy: -69.900879 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -81.170193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.170193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.170193 (E_RNA) where: Base-Base interactions energy: -27.615 where: short stacking energy: -27.943 Base-Backbone interact. energy: 0.358 local terms energy: -53.913350 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -3.739 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -84.994364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.994364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.994364 (E_RNA) where: Base-Base interactions energy: -29.168 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.487 local terms energy: -55.339485 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -79.980769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.980769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.980769 (E_RNA) where: Base-Base interactions energy: -22.357 where: short stacking energy: -22.357 Base-Backbone interact. energy: -0.180 local terms energy: -57.443468 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -66.537355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.537355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.537355 (E_RNA) where: Base-Base interactions energy: -15.236 where: short stacking energy: -15.236 Base-Backbone interact. energy: -0.270 local terms energy: -51.031445 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: 2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -72.687486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.687486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.687486 (E_RNA) where: Base-Base interactions energy: -27.278 where: short stacking energy: -27.020 Base-Backbone interact. energy: -0.085 local terms energy: -45.324056 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -124.427097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.427097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.427097 (E_RNA) where: Base-Base interactions energy: -52.358 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.019 local terms energy: -72.050714 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -130.384801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384801 (E_RNA) where: Base-Base interactions energy: -49.108 where: short stacking energy: -49.108 Base-Backbone interact. energy: -0.089 local terms energy: -81.188278 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -17.290 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -109.952914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.952914 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -38.993 Base-Backbone interact. energy: -2.475 local terms energy: -68.484642 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -98.671236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.671236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.671236 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -36.079 Base-Backbone interact. energy: -0.159 local terms energy: -62.432959 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -1.760 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: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -98.047989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.047989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.047989 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.228 local terms energy: -60.432694 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -86.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.484070 (E_RNA) where: Base-Base interactions energy: -32.134 where: short stacking energy: -24.661 Base-Backbone interact. energy: -0.149 local terms energy: -54.201209 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -83.271172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.271172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.271172 (E_RNA) where: Base-Base interactions energy: -26.242 where: short stacking energy: -26.242 Base-Backbone interact. energy: -0.152 local terms energy: -56.876780 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -83.456484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.456484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.456484 (E_RNA) where: Base-Base interactions energy: -29.550 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.214 local terms energy: -53.691911 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: 1.274 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -70.780487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.780487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.780487 (E_RNA) where: Base-Base interactions energy: -25.211 where: short stacking energy: -24.575 Base-Backbone interact. energy: 2.854 local terms energy: -48.423947 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -1.975 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -82.401033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.401033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.401033 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -32.405 Base-Backbone interact. energy: 0.113 local terms energy: -50.592263 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -0.626 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -133.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.629605 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -50.632 Base-Backbone interact. energy: 0.961 local terms energy: -82.241662 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -16.079 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -117.985699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.985699 (E_RNA) where: Base-Base interactions energy: -48.751 where: short stacking energy: -45.802 Base-Backbone interact. energy: -0.036 local terms energy: -69.199603 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -9.401 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -103.566111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.566111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.566111 (E_RNA) where: Base-Base interactions energy: -36.411 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.085 local terms energy: -67.070808 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -90.952701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.952701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.952701 (E_RNA) where: Base-Base interactions energy: -27.258 where: short stacking energy: -25.615 Base-Backbone interact. energy: -1.155 local terms energy: -62.539451 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -100.004121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.004121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.004121 (E_RNA) where: Base-Base interactions energy: -38.275 where: short stacking energy: -35.784 Base-Backbone interact. energy: -0.188 local terms energy: -61.540977 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -78.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.731472 (E_RNA) where: Base-Base interactions energy: -27.197 where: short stacking energy: -23.620 Base-Backbone interact. energy: 0.494 local terms energy: -52.027770 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -91.868519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868519 (E_RNA) where: Base-Base interactions energy: -32.674 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.749 local terms energy: -58.445130 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -5.552 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -83.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.777182 (E_RNA) where: Base-Base interactions energy: -22.378 where: short stacking energy: -22.378 Base-Backbone interact. energy: -2.428 local terms energy: -58.970972 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -6.486 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -77.940657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.940657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.940657 (E_RNA) where: Base-Base interactions energy: -22.237 where: short stacking energy: -22.237 Base-Backbone interact. energy: -0.449 local terms energy: -55.254654 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -66.495520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.495520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.495520 (E_RNA) where: Base-Base interactions energy: -17.940 where: short stacking energy: -17.940 Base-Backbone interact. energy: 0.015 local terms energy: -48.570779 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: 0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -122.915310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.915310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.915310 (E_RNA) where: Base-Base interactions energy: -49.831 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.145 local terms energy: -72.938832 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -115.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.814019 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -50.544 Base-Backbone interact. energy: 1.058 local terms energy: -66.327785 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -99.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565986 (E_RNA) where: Base-Base interactions energy: -33.928 where: short stacking energy: -34.251 Base-Backbone interact. energy: -0.172 local terms energy: -65.466655 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -101.773363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.773363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.773363 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.046 local terms energy: -62.302569 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -6.867 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -80.667225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.667225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.667225 (E_RNA) where: Base-Base interactions energy: -19.979 where: short stacking energy: -19.276 Base-Backbone interact. energy: -0.217 local terms energy: -60.470998 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -91.509286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.509286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509286 (E_RNA) where: Base-Base interactions energy: -33.873 where: short stacking energy: -33.163 Base-Backbone interact. energy: -0.019 local terms energy: -57.617105 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -92.321124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.321124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.321124 (E_RNA) where: Base-Base interactions energy: -37.312 where: short stacking energy: -37.312 Base-Backbone interact. energy: 0.375 local terms energy: -55.383244 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -4.309 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -78.461270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.461270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.461270 (E_RNA) where: Base-Base interactions energy: -22.991 where: short stacking energy: -22.991 Base-Backbone interact. energy: -0.192 local terms energy: -55.278003 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.089 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: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -73.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.449071 (E_RNA) where: Base-Base interactions energy: -25.110 where: short stacking energy: -25.110 Base-Backbone interact. energy: 0.003 local terms energy: -48.341952 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -12.543 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -75.268258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.268258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.268258 (E_RNA) where: Base-Base interactions energy: -22.469 where: short stacking energy: -21.701 Base-Backbone interact. energy: -0.036 local terms energy: -52.763247 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -118.047307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.047307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.047307 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.176 local terms energy: -71.004544 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -121.201535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.201535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.201535 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.007 local terms energy: -71.725921 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -103.869678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.869678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869678 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -42.719 Base-Backbone interact. energy: 0.512 local terms energy: -61.662882 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -102.136096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.136096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136096 (E_RNA) where: Base-Base interactions energy: -37.471 where: short stacking energy: -37.471 Base-Backbone interact. energy: -0.012 local terms energy: -64.653103 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -7.296 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -92.621474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.621474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.621474 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -35.871 Base-Backbone interact. energy: -0.036 local terms energy: -53.813660 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -6.650 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -81.664429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.664429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.664429 (E_RNA) where: Base-Base interactions energy: -23.311 where: short stacking energy: -23.311 Base-Backbone interact. energy: -0.304 local terms energy: -58.049132 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -1.575 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -89.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.585267 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.143 local terms energy: -59.077568 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -3.644 tors. eta vs tors. theta energy: -5.728 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -77.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.830669 (E_RNA) where: Base-Base interactions energy: -26.901 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.800 local terms energy: -50.129878 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -77.099358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.099358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.099358 (E_RNA) where: Base-Base interactions energy: -19.485 where: short stacking energy: -19.485 Base-Backbone interact. energy: -0.025 local terms energy: -57.589446 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -1.696 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -66.743090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.743090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.743090 (E_RNA) where: Base-Base interactions energy: -21.457 where: short stacking energy: -19.103 Base-Backbone interact. energy: -1.377 local terms energy: -43.908993 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 0.964 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -116.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.603106 (E_RNA) where: Base-Base interactions energy: -43.933 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.007 local terms energy: -72.663232 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -118.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931459 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -45.447 Base-Backbone interact. energy: -0.102 local terms energy: -73.382106 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -102.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478515 (E_RNA) where: Base-Base interactions energy: -33.359 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.222 local terms energy: -68.897127 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -105.155055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155055 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.231 local terms energy: -67.657308 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -95.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.456587 (E_RNA) where: Base-Base interactions energy: -31.915 where: short stacking energy: -31.915 Base-Backbone interact. energy: -0.309 local terms energy: -63.232900 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -4.343 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -88.766952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.766952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.766952 (E_RNA) where: Base-Base interactions energy: -35.678 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.054 local terms energy: -53.035204 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -9.065 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -88.133004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.133004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.133004 (E_RNA) where: Base-Base interactions energy: -28.091 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.084 local terms energy: -59.958217 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -85.132698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.132698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.132698 (E_RNA) where: Base-Base interactions energy: -29.712 where: short stacking energy: -29.712 Base-Backbone interact. energy: -0.064 local terms energy: -55.357231 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -72.544578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.544578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.544578 (E_RNA) where: Base-Base interactions energy: -15.742 where: short stacking energy: -15.615 Base-Backbone interact. energy: -0.115 local terms energy: -56.687238 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -71.866727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.866727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.866727 (E_RNA) where: Base-Base interactions energy: -20.425 where: short stacking energy: -19.566 Base-Backbone interact. energy: 0.299 local terms energy: -51.740239 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -4.243 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -121.826040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.826040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.826040 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -49.960 Base-Backbone interact. energy: -0.076 local terms energy: -71.789561 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -13.806 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -126.658838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.658838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.658838 (E_RNA) where: Base-Base interactions energy: -51.089 where: short stacking energy: -51.089 Base-Backbone interact. energy: 0.244 local terms energy: -75.813791 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -115.986526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986526 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -45.340 Base-Backbone interact. energy: -0.012 local terms energy: -70.634026 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -111.160000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.160000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.160000 (E_RNA) where: Base-Base interactions energy: -44.304 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.012 local terms energy: -66.843313 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -8.721 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -96.013838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.013838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.013838 (E_RNA) where: Base-Base interactions energy: -35.728 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.240 local terms energy: -60.046137 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -89.624177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.624177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.624177 (E_RNA) where: Base-Base interactions energy: -24.233 where: short stacking energy: -24.381 Base-Backbone interact. energy: -0.088 local terms energy: -65.302405 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -6.475 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -79.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.074073 (E_RNA) where: Base-Base interactions energy: -20.956 where: short stacking energy: -20.003 Base-Backbone interact. energy: -0.180 local terms energy: -57.938290 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -1.583 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -98.141347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.141347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.141347 (E_RNA) where: Base-Base interactions energy: -30.907 where: short stacking energy: -30.907 Base-Backbone interact. energy: 0.979 local terms energy: -68.213564 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -70.810315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.810315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.810315 (E_RNA) where: Base-Base interactions energy: -17.081 where: short stacking energy: -14.148 Base-Backbone interact. energy: -0.154 local terms energy: -53.575176 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -2.280 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -76.287616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.287616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.287616 (E_RNA) where: Base-Base interactions energy: -23.639 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.956 local terms energy: -51.692869 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -5.252 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -116.482328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.482328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.482328 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -49.035 Base-Backbone interact. energy: 0.908 local terms energy: -68.355625 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -105.816783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.816783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816783 (E_RNA) where: Base-Base interactions energy: -38.456 where: short stacking energy: -36.846 Base-Backbone interact. energy: -0.261 local terms energy: -67.099160 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -7.595 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -109.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.179187 (E_RNA) where: Base-Base interactions energy: -46.323 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.056 local terms energy: -62.800036 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -104.705352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.705352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.705352 (E_RNA) where: Base-Base interactions energy: -36.057 where: short stacking energy: -33.936 Base-Backbone interact. energy: -0.107 local terms energy: -68.540817 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -100.764371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764371 (E_RNA) where: Base-Base interactions energy: -45.027 where: short stacking energy: -37.641 Base-Backbone interact. energy: -0.570 local terms energy: -55.167997 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -10.811 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -94.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022986 (E_RNA) where: Base-Base interactions energy: -30.987 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.203 local terms energy: -62.833744 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -1.294 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -84.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.454473 (E_RNA) where: Base-Base interactions energy: -29.053 where: short stacking energy: -29.053 Base-Backbone interact. energy: -0.237 local terms energy: -55.164583 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -2.961 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: 385 Temperature: 1.250000 Total energy: -88.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.910601 (E_RNA) where: Base-Base interactions energy: -29.208 where: short stacking energy: -29.208 Base-Backbone interact. energy: -0.164 local terms energy: -59.539306 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.194 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -82.605812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605812 (E_RNA) where: Base-Base interactions energy: -31.152 where: short stacking energy: -31.152 Base-Backbone interact. energy: -0.131 local terms energy: -51.322012 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -6.892 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -74.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.352153 (E_RNA) where: Base-Base interactions energy: -22.636 where: short stacking energy: -22.649 Base-Backbone interact. energy: -0.302 local terms energy: -51.413238 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -113.601490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.601490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.601490 (E_RNA) where: Base-Base interactions energy: -41.645 where: short stacking energy: -41.645 Base-Backbone interact. energy: 0.114 local terms energy: -72.070309 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -7.880 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -117.509671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.509671 (E_RNA) where: Base-Base interactions energy: -41.309 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.058 local terms energy: -76.142854 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -10.229 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -113.101474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.101474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.101474 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -47.363 Base-Backbone interact. energy: 0.003 local terms energy: -64.547893 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -12.323 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -107.332434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.332434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.332434 (E_RNA) where: Base-Base interactions energy: -42.245 where: short stacking energy: -40.236 Base-Backbone interact. energy: -0.126 local terms energy: -64.961016 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -87.576266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.576266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.576266 (E_RNA) where: Base-Base interactions energy: -25.717 where: short stacking energy: -26.278 Base-Backbone interact. energy: 0.249 local terms energy: -62.108240 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -1.700 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -93.576149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.576149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.576149 (E_RNA) where: Base-Base interactions energy: -30.282 where: short stacking energy: -30.282 Base-Backbone interact. energy: -0.100 local terms energy: -63.194770 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -8.217 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: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -91.882233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.882233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.882233 (E_RNA) where: Base-Base interactions energy: -32.526 where: short stacking energy: -32.526 Base-Backbone interact. energy: -0.311 local terms energy: -59.045342 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -88.219908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.219908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.219908 (E_RNA) where: Base-Base interactions energy: -32.328 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.521 local terms energy: -55.370380 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -74.805465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.805465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.805465 (E_RNA) where: Base-Base interactions energy: -26.783 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.242 local terms energy: -47.780732 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -9.979 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -73.588350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.588350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.588350 (E_RNA) where: Base-Base interactions energy: -23.415 where: short stacking energy: -23.415 Base-Backbone interact. energy: -0.038 local terms energy: -50.135626 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -9.223 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -112.697447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.697447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.697447 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -39.258 Base-Backbone interact. energy: -0.309 local terms energy: -70.186977 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -124.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.087916 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -44.709 Base-Backbone interact. energy: -0.006 local terms energy: -78.238283 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -99.705541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.705541 (E_RNA) where: Base-Base interactions energy: -35.053 where: short stacking energy: -32.322 Base-Backbone interact. energy: -0.253 local terms energy: -64.399425 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -5.539 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -100.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.373286 (E_RNA) where: Base-Base interactions energy: -33.632 where: short stacking energy: -30.750 Base-Backbone interact. energy: -0.150 local terms energy: -66.590957 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -7.930 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -96.934546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.934546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.934546 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.098 local terms energy: -56.842894 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -93.194837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.194837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.194837 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.077 local terms energy: -59.819127 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -82.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.723407 (E_RNA) where: Base-Base interactions energy: -26.555 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.193 local terms energy: -55.975312 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -73.125101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.125101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.125101 (E_RNA) where: Base-Base interactions energy: -22.721 where: short stacking energy: -22.066 Base-Backbone interact. energy: -0.303 local terms energy: -50.100843 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: 3.711 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -85.483375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.483375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.483375 (E_RNA) where: Base-Base interactions energy: -30.600 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.141 local terms energy: -54.742366 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.085 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -67.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.558212 (E_RNA) where: Base-Base interactions energy: -16.368 where: short stacking energy: -14.460 Base-Backbone interact. energy: -0.136 local terms energy: -51.054277 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -2.523 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -119.751933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.751933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.751933 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -46.741 Base-Backbone interact. energy: -0.148 local terms energy: -72.863318 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -105.328639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.328639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.328639 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -39.246 Base-Backbone interact. energy: -0.070 local terms energy: -66.012124 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -6.839 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -109.644530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.644530 (E_RNA) where: Base-Base interactions energy: -39.488 where: short stacking energy: -37.642 Base-Backbone interact. energy: -0.085 local terms energy: -70.071446 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -12.684 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -98.429527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.429527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.429527 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.262 local terms energy: -57.719734 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -3.923 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -96.039907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.039907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.039907 (E_RNA) where: Base-Base interactions energy: -32.669 where: short stacking energy: -32.669 Base-Backbone interact. energy: -0.012 local terms energy: -63.359065 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -8.297 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -88.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.738781 (E_RNA) where: Base-Base interactions energy: -29.454 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.125 local terms energy: -59.159449 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -4.277 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -88.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.159698 (E_RNA) where: Base-Base interactions energy: -33.494 where: short stacking energy: -31.387 Base-Backbone interact. energy: -0.245 local terms energy: -54.420379 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.511 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -85.823398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.823398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.823398 (E_RNA) where: Base-Base interactions energy: -25.540 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.105 local terms energy: -60.177896 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -4.954 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -78.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.952130 (E_RNA) where: Base-Base interactions energy: -20.831 where: short stacking energy: -20.831 Base-Backbone interact. energy: -0.070 local terms energy: -58.051394 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -4.920 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -86.081619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.081619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.081619 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.099 local terms energy: -58.126983 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -5.458 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -115.913809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.913809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.913809 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.007 local terms energy: -74.347272 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -111.734323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.734323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.734323 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -48.139 Base-Backbone interact. energy: -0.088 local terms energy: -63.507889 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -114.302622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.302622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.302622 (E_RNA) where: Base-Base interactions energy: -41.289 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.190 local terms energy: -72.823416 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -88.260395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.260395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.260395 (E_RNA) where: Base-Base interactions energy: -24.860 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.069 local terms energy: -63.331517 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -93.472875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.472875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.472875 (E_RNA) where: Base-Base interactions energy: -36.752 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.829 local terms energy: -55.891618 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -93.995733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.995733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.995733 (E_RNA) where: Base-Base interactions energy: -27.999 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.135 local terms energy: -65.861191 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -91.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.784596 (E_RNA) where: Base-Base interactions energy: -27.725 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.006 local terms energy: -64.053957 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -81.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.244394 (E_RNA) where: Base-Base interactions energy: -26.713 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.039 local terms energy: -54.492090 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: 0.097 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: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -77.748018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.748018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.748018 (E_RNA) where: Base-Base interactions energy: -24.584 where: short stacking energy: -24.584 Base-Backbone interact. energy: -0.327 local terms energy: -52.837212 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -75.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.397993 (E_RNA) where: Base-Base interactions energy: -19.857 where: short stacking energy: -19.857 Base-Backbone interact. energy: -0.149 local terms energy: -55.392896 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -119.561323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.561323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.561323 (E_RNA) where: Base-Base interactions energy: -49.258 where: short stacking energy: -49.258 Base-Backbone interact. energy: -1.122 local terms energy: -69.180818 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -102.790997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.790997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.790997 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.453 local terms energy: -66.742409 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -108.835824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835824 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.157 local terms energy: -69.263163 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -12.751 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -104.621352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.621352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.621352 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.259 local terms energy: -73.047606 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -86.549751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.549751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.549751 (E_RNA) where: Base-Base interactions energy: -30.119 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.130 local terms energy: -56.301328 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -4.390 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -85.225656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.225656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.225656 (E_RNA) where: Base-Base interactions energy: -30.877 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.210 local terms energy: -54.138785 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.224 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -88.096839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.096839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.096839 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.087 local terms energy: -59.216641 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -5.186 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: 390 Temperature: 1.250000 Total energy: -81.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.426154 (E_RNA) where: Base-Base interactions energy: -27.982 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.114 local terms energy: -53.330404 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -75.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.770039 (E_RNA) where: Base-Base interactions energy: -23.515 where: short stacking energy: -23.515 Base-Backbone interact. energy: -0.252 local terms energy: -52.003174 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 2.342 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -62.251609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.251609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.251609 (E_RNA) where: Base-Base interactions energy: -18.955 where: short stacking energy: -18.955 Base-Backbone interact. energy: -0.320 local terms energy: -42.976759 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -128.597976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.597976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.597976 (E_RNA) where: Base-Base interactions energy: -51.097 where: short stacking energy: -51.097 Base-Backbone interact. energy: 0.332 local terms energy: -77.833639 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -13.062 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -114.966684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.966684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.966684 (E_RNA) where: Base-Base interactions energy: -49.429 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.110 local terms energy: -65.427804 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.220 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -110.276396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.276396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.276396 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -42.603 Base-Backbone interact. energy: 0.424 local terms energy: -68.097049 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -107.854101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.854101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.854101 (E_RNA) where: Base-Base interactions energy: -40.462 where: short stacking energy: -40.462 Base-Backbone interact. energy: -0.008 local terms energy: -67.384199 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -87.125553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.125553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.125553 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.047 local terms energy: -53.008546 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -88.981873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.981873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.981873 (E_RNA) where: Base-Base interactions energy: -25.960 where: short stacking energy: -25.557 Base-Backbone interact. energy: -0.138 local terms energy: -62.883929 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -84.533148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.533148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.533148 (E_RNA) where: Base-Base interactions energy: -17.954 where: short stacking energy: -17.954 Base-Backbone interact. energy: 2.395 local terms energy: -68.973638 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -85.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.455911 (E_RNA) where: Base-Base interactions energy: -32.541 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.320 local terms energy: -52.594314 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -83.587076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.587076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.587076 (E_RNA) where: Base-Base interactions energy: -29.109 where: short stacking energy: -29.109 Base-Backbone interact. energy: 0.208 local terms energy: -54.685210 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -5.930 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -73.784027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.784027 (E_RNA) where: Base-Base interactions energy: -22.106 where: short stacking energy: -22.106 Base-Backbone interact. energy: -0.153 local terms energy: -51.524878 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -3.949 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -124.703869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.703869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.703869 (E_RNA) where: Base-Base interactions energy: -52.605 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.101 local terms energy: -71.997852 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -139.676126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.676126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.676126 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -59.677 Base-Backbone interact. energy: -0.012 local terms energy: -79.987175 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -101.555365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.555365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.555365 (E_RNA) where: Base-Base interactions energy: -43.666 where: short stacking energy: -44.474 Base-Backbone interact. energy: -0.515 local terms energy: -57.374756 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -4.198 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -96.499394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.499394 (E_RNA) where: Base-Base interactions energy: -35.393 where: short stacking energy: -35.393 Base-Backbone interact. energy: -0.066 local terms energy: -61.040699 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -83.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.508658 (E_RNA) where: Base-Base interactions energy: -18.414 where: short stacking energy: -18.414 Base-Backbone interact. energy: -0.502 local terms energy: -64.592671 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.335 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -88.034890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.034890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.034890 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.213 local terms energy: -57.271216 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -8.119 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -85.003683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.003683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.003683 (E_RNA) where: Base-Base interactions energy: -27.261 where: short stacking energy: -27.261 Base-Backbone interact. energy: -0.047 local terms energy: -57.695300 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -3.214 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -78.884650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.884650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.884650 (E_RNA) where: Base-Base interactions energy: -22.907 where: short stacking energy: -21.791 Base-Backbone interact. energy: -0.091 local terms energy: -55.887406 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -68.541058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.541058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.541058 (E_RNA) where: Base-Base interactions energy: -14.863 where: short stacking energy: -14.863 Base-Backbone interact. energy: -0.131 local terms energy: -53.546960 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -69.751434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.751434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.751434 (E_RNA) where: Base-Base interactions energy: -17.053 where: short stacking energy: -16.962 Base-Backbone interact. energy: -0.124 local terms energy: -52.574232 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -11.763 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -118.594032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.594032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.594032 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -39.904 Base-Backbone interact. energy: -0.034 local terms energy: -78.422454 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -110.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.878908 (E_RNA) where: Base-Base interactions energy: -42.190 where: short stacking energy: -42.190 Base-Backbone interact. energy: -0.100 local terms energy: -68.589649 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.016 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -122.789659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.789659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.789659 (E_RNA) where: Base-Base interactions energy: -51.666 where: short stacking energy: -51.666 Base-Backbone interact. energy: -0.048 local terms energy: -71.075669 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.396 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -114.591243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.591243 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.026 local terms energy: -70.504452 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -99.035770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.035770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.035770 (E_RNA) where: Base-Base interactions energy: -34.268 where: short stacking energy: -34.268 Base-Backbone interact. energy: 1.741 local terms energy: -66.508477 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -7.410 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -99.360880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.360880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.360880 (E_RNA) where: Base-Base interactions energy: -35.141 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.154 local terms energy: -64.066304 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.973 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: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -88.343690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.343690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.343690 (E_RNA) where: Base-Base interactions energy: -30.283 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.160 local terms energy: -57.900719 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -4.290 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: 393 Temperature: 1.250000 Total energy: -80.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.777905 (E_RNA) where: Base-Base interactions energy: -24.387 where: short stacking energy: -24.387 Base-Backbone interact. energy: -0.031 local terms energy: -56.359389 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -9.502 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -7.530 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -80.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.728501 (E_RNA) where: Base-Base interactions energy: -25.261 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.006 local terms energy: -55.461994 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -3.091 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -74.474967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.474967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.474967 (E_RNA) where: Base-Base interactions energy: -22.017 where: short stacking energy: -17.064 Base-Backbone interact. energy: -0.016 local terms energy: -52.441496 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -118.908096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.908096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.908096 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -48.395 Base-Backbone interact. energy: -0.044 local terms energy: -70.468893 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -125.741691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.741691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741691 (E_RNA) where: Base-Base interactions energy: -53.780 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.095 local terms energy: -71.867046 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -14.536 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -119.551952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.551952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.551952 (E_RNA) where: Base-Base interactions energy: -49.821 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.179 local terms energy: -69.552157 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -94.150230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.150230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.150230 (E_RNA) where: Base-Base interactions energy: -39.423 where: short stacking energy: -39.923 Base-Backbone interact. energy: -0.333 local terms energy: -54.394106 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -90.812590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.812590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.812590 (E_RNA) where: Base-Base interactions energy: -33.579 where: short stacking energy: -33.579 Base-Backbone interact. energy: -1.073 local terms energy: -56.160667 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -8.948 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -91.484874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.484874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.484874 (E_RNA) where: Base-Base interactions energy: -37.339 where: short stacking energy: -29.352 Base-Backbone interact. energy: -0.499 local terms energy: -53.646752 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -1.661 tors. eta vs tors. theta energy: -5.079 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: 394 Temperature: 1.200000 Total energy: -94.804964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.804964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.804964 (E_RNA) where: Base-Base interactions energy: -32.680 where: short stacking energy: -32.680 Base-Backbone interact. energy: -0.138 local terms energy: -61.987528 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -83.991320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.991320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.991320 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.164 local terms energy: -51.112118 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -72.037200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.037200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.037200 (E_RNA) where: Base-Base interactions energy: -23.513 where: short stacking energy: -23.513 Base-Backbone interact. energy: -0.043 local terms energy: -48.480700 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: 3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -76.957895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.957895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.957895 (E_RNA) where: Base-Base interactions energy: -30.127 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.016 local terms energy: -46.815028 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -0.371 tors. eta vs tors. theta energy: -1.246 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -119.883027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.883027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883027 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.297 local terms energy: -68.004702 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -9.705 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -116.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.372158 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -47.328 Base-Backbone interact. energy: 1.334 local terms energy: -68.226143 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -108.434920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.434920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.434920 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -41.168 Base-Backbone interact. energy: 0.393 local terms energy: -67.660305 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -7.036 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -100.332923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.332923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.332923 (E_RNA) where: Base-Base interactions energy: -39.121 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.206 local terms energy: -61.006621 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -9.022 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -92.849838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.849838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.849838 (E_RNA) where: Base-Base interactions energy: -31.707 where: short stacking energy: -32.001 Base-Backbone interact. energy: 0.288 local terms energy: -61.430747 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -83.466315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.466315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.466315 (E_RNA) where: Base-Base interactions energy: -21.688 where: short stacking energy: -21.688 Base-Backbone interact. energy: 0.767 local terms energy: -62.544911 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -2.879 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -90.828333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.828333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.828333 (E_RNA) where: Base-Base interactions energy: -29.528 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.015 local terms energy: -61.285145 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -4.929 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -82.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.659926 (E_RNA) where: Base-Base interactions energy: -29.476 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.134 local terms energy: -53.049906 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -9.231 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -82.766107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.766107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.766107 (E_RNA) where: Base-Base interactions energy: -31.301 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.532 local terms energy: -50.932403 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -3.026 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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -74.736997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.736997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.736997 (E_RNA) where: Base-Base interactions energy: -28.173 where: short stacking energy: -28.173 Base-Backbone interact. energy: -0.123 local terms energy: -46.440155 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -121.130319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.130319 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.102 local terms energy: -72.802478 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -15.222 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -119.949423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.949423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.949423 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -51.502 Base-Backbone interact. energy: -0.105 local terms energy: -64.670430 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -106.947359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947359 (E_RNA) where: Base-Base interactions energy: -43.560 where: short stacking energy: -43.560 Base-Backbone interact. energy: 1.336 local terms energy: -64.722598 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -9.231 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -96.147246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.147246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.147246 (E_RNA) where: Base-Base interactions energy: -33.548 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.091 local terms energy: -62.509001 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -100.704695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.704695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.704695 (E_RNA) where: Base-Base interactions energy: -37.190 where: short stacking energy: -37.190 Base-Backbone interact. energy: 0.684 local terms energy: -64.199090 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -91.747415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.747415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.747415 (E_RNA) where: Base-Base interactions energy: -31.640 where: short stacking energy: -31.640 Base-Backbone interact. energy: -0.126 local terms energy: -59.981827 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -89.186086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.186086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.186086 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.042 local terms energy: -56.973770 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -77.514707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.514707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.514707 (E_RNA) where: Base-Base interactions energy: -20.907 where: short stacking energy: -19.778 Base-Backbone interact. energy: 1.389 local terms energy: -57.996721 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: 1.063 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -82.619717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.619717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.619717 (E_RNA) where: Base-Base interactions energy: -20.328 where: short stacking energy: -20.328 Base-Backbone interact. energy: -0.055 local terms energy: -62.236796 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -6.497 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -69.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.192000 (E_RNA) where: Base-Base interactions energy: -21.081 where: short stacking energy: -21.081 Base-Backbone interact. energy: 0.228 local terms energy: -48.339115 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: 4.429 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -126.256436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.256436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.256436 (E_RNA) where: Base-Base interactions energy: -51.196 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.090 local terms energy: -74.969708 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -11.193 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -118.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.174547 (E_RNA) where: Base-Base interactions energy: -41.804 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.003 local terms energy: -76.367597 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -112.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094223 (E_RNA) where: Base-Base interactions energy: -42.328 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.661 local terms energy: -69.104642 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -6.449 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -98.498574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.498574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.498574 (E_RNA) where: Base-Base interactions energy: -35.350 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.278 local terms energy: -62.870864 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -93.265040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.265040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.265040 (E_RNA) where: Base-Base interactions energy: -23.723 where: short stacking energy: -24.100 Base-Backbone interact. energy: -0.317 local terms energy: -69.224988 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -0.987 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: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -93.209912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.209912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.209912 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.043 local terms energy: -60.967472 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -99.433770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.433770 (E_RNA) where: Base-Base interactions energy: -35.842 where: short stacking energy: -35.842 Base-Backbone interact. energy: -0.035 local terms energy: -63.557696 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -7.217 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -78.370232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.370232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.370232 (E_RNA) where: Base-Base interactions energy: -21.168 where: short stacking energy: -20.074 Base-Backbone interact. energy: -0.493 local terms energy: -56.709848 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -78.979589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.979589 (E_RNA) where: Base-Base interactions energy: -24.233 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.233 local terms energy: -54.513126 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -1.640 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -73.737772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.737772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.737772 (E_RNA) where: Base-Base interactions energy: -23.959 where: short stacking energy: -22.028 Base-Backbone interact. energy: 0.579 local terms energy: -50.357974 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -123.134940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.134940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.134940 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.016 local terms energy: -74.583518 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -11.520 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: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -108.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511990 (E_RNA) where: Base-Base interactions energy: -34.039 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.947 local terms energy: -73.525248 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -6.652 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -100.727216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.727216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.727216 (E_RNA) where: Base-Base interactions energy: -33.777 where: short stacking energy: -32.247 Base-Backbone interact. energy: -0.053 local terms energy: -66.897166 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -93.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.097078 (E_RNA) where: Base-Base interactions energy: -33.000 where: short stacking energy: -32.050 Base-Backbone interact. energy: -1.314 local terms energy: -58.782598 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -86.293672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.293672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.293672 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -31.442 Base-Backbone interact. energy: -0.380 local terms energy: -55.172164 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -91.605117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.605117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605117 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -30.431 Base-Backbone interact. energy: -0.299 local terms energy: -58.527155 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -4.790 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -86.002184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.002184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.002184 (E_RNA) where: Base-Base interactions energy: -34.846 where: short stacking energy: -33.094 Base-Backbone interact. energy: 1.095 local terms energy: -52.251030 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -2.867 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -80.922633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.922633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.922633 (E_RNA) where: Base-Base interactions energy: -20.321 where: short stacking energy: -20.321 Base-Backbone interact. energy: -1.149 local terms energy: -59.452628 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -6.264 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -71.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.529738 (E_RNA) where: Base-Base interactions energy: -23.393 where: short stacking energy: -21.480 Base-Backbone interact. energy: -0.089 local terms energy: -48.047519 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -81.459524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.459524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.459524 (E_RNA) where: Base-Base interactions energy: -23.079 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.141 local terms energy: -58.239400 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -5.767 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -125.933109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.933109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.933109 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.005 local terms energy: -72.943907 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -120.454151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.454151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.454151 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -45.530 Base-Backbone interact. energy: -0.143 local terms energy: -74.121080 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -12.195 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -116.667528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.667528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.667528 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -45.461 Base-Backbone interact. energy: -0.036 local terms energy: -71.170470 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -97.321231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.321231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.321231 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.036 local terms energy: -59.962176 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -8.341 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -95.560454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560454 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.025 local terms energy: -58.998556 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -7.080 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -83.458671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.458671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.458671 (E_RNA) where: Base-Base interactions energy: -28.281 where: short stacking energy: -28.281 Base-Backbone interact. energy: -0.144 local terms energy: -55.033643 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -11.024 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -3.347 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -82.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.547211 (E_RNA) where: Base-Base interactions energy: -26.718 where: short stacking energy: -26.718 Base-Backbone interact. energy: -0.084 local terms energy: -55.744588 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -74.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.161212 (E_RNA) where: Base-Base interactions energy: -19.175 where: short stacking energy: -19.175 Base-Backbone interact. energy: -0.326 local terms energy: -54.660681 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -76.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.391885 (E_RNA) where: Base-Base interactions energy: -28.708 where: short stacking energy: -18.118 Base-Backbone interact. energy: -0.642 local terms energy: -47.041691 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -75.840199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.840199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.840199 (E_RNA) where: Base-Base interactions energy: -31.316 where: short stacking energy: -30.424 Base-Backbone interact. energy: 2.390 local terms energy: -46.913775 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -134.202708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.202708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.202708 (E_RNA) where: Base-Base interactions energy: -51.870 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.013 local terms energy: -82.319594 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -18.166 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -133.795735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.795735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.795735 (E_RNA) where: Base-Base interactions energy: -49.375 where: short stacking energy: -49.375 Base-Backbone interact. energy: 0.216 local terms energy: -84.636905 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -118.062668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.062668 (E_RNA) where: Base-Base interactions energy: -37.929 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.073 local terms energy: -80.059884 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -91.333482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333482 (E_RNA) where: Base-Base interactions energy: -32.554 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.123 local terms energy: -58.656659 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -5.423 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -90.210612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.210612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.210612 (E_RNA) where: Base-Base interactions energy: -36.266 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.018 local terms energy: -53.926274 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: 1.948 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -93.525178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.525178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.525178 (E_RNA) where: Base-Base interactions energy: -31.737 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.114 local terms energy: -61.674140 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -84.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.880259 (E_RNA) where: Base-Base interactions energy: -30.814 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.204 local terms energy: -53.862552 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -8.720 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -75.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.313930 (E_RNA) where: Base-Base interactions energy: -17.012 where: short stacking energy: -17.012 Base-Backbone interact. energy: -0.220 local terms energy: -58.081582 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -76.820787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.820787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.820787 (E_RNA) where: Base-Base interactions energy: -20.035 where: short stacking energy: -20.033 Base-Backbone interact. energy: -0.725 local terms energy: -56.060983 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -74.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.058991 (E_RNA) where: Base-Base interactions energy: -18.807 where: short stacking energy: -17.593 Base-Backbone interact. energy: -0.019 local terms energy: -55.233705 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -119.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357913 (E_RNA) where: Base-Base interactions energy: -52.152 where: short stacking energy: -52.152 Base-Backbone interact. energy: -0.043 local terms energy: -67.162625 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -103.445491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.445491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.445491 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -36.292 Base-Backbone interact. energy: -0.319 local terms energy: -66.431273 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -6.928 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -107.820296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.820296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.820296 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -40.621 Base-Backbone interact. energy: -0.114 local terms energy: -67.084595 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -97.370549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.370549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.370549 (E_RNA) where: Base-Base interactions energy: -34.568 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.114 local terms energy: -62.688501 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -97.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.581221 (E_RNA) where: Base-Base interactions energy: -35.818 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.390 local terms energy: -61.373152 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -9.101 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: 401 Temperature: 1.150000 Total energy: -88.293684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.293684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.293684 (E_RNA) where: Base-Base interactions energy: -26.664 where: short stacking energy: -26.166 Base-Backbone interact. energy: 0.762 local terms energy: -62.391906 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -7.237 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -81.807240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.807240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.807240 (E_RNA) where: Base-Base interactions energy: -21.920 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.500 local terms energy: -59.386770 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -80.232011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.232011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.232011 (E_RNA) where: Base-Base interactions energy: -28.648 where: short stacking energy: -24.974 Base-Backbone interact. energy: -0.144 local terms energy: -51.440182 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -70.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.421515 (E_RNA) where: Base-Base interactions energy: -19.293 where: short stacking energy: -18.874 Base-Backbone interact. energy: -0.063 local terms energy: -51.065704 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -2.444 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: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -70.397705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.397705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.397705 (E_RNA) where: Base-Base interactions energy: -15.412 where: short stacking energy: -15.412 Base-Backbone interact. energy: -0.193 local terms energy: -54.792858 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -1.359 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -136.972360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.972360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.972360 (E_RNA) where: Base-Base interactions energy: -61.015 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.010 local terms energy: -75.947678 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -18.772 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -112.948558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948558 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.016 local terms energy: -70.168883 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -105.505248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.505248 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.023 local terms energy: -62.682938 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -100.630659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.630659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.630659 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -38.518 Base-Backbone interact. energy: -0.093 local terms energy: -62.119695 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -90.275537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.275537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.275537 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.010 local terms energy: -51.976359 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -6.537 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -92.237024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.237024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.237024 (E_RNA) where: Base-Base interactions energy: -27.129 where: short stacking energy: -27.129 Base-Backbone interact. energy: -0.500 local terms energy: -64.607368 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -5.588 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: 402 Temperature: 1.200000 Total energy: -75.702370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.702370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.702370 (E_RNA) where: Base-Base interactions energy: -17.249 where: short stacking energy: -17.249 Base-Backbone interact. energy: -0.192 local terms energy: -58.261288 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 0.727 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -92.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.172763 (E_RNA) where: Base-Base interactions energy: -27.148 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.289 local terms energy: -64.735785 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -6.987 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -75.670276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.670276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.670276 (E_RNA) where: Base-Base interactions energy: -20.908 where: short stacking energy: -18.396 Base-Backbone interact. energy: -0.312 local terms energy: -54.449846 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: 2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -73.246855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.246855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.246855 (E_RNA) where: Base-Base interactions energy: -17.208 where: short stacking energy: -16.335 Base-Backbone interact. energy: -0.246 local terms energy: -55.793033 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -117.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.919439 (E_RNA) where: Base-Base interactions energy: -43.561 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.076 local terms energy: -74.282714 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -11.051 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -111.580591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.580591 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -47.169 Base-Backbone interact. energy: -0.081 local terms energy: -64.330332 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -108.979017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.979017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.979017 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.522 local terms energy: -58.932321 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -105.609305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.609305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.609305 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -40.275 Base-Backbone interact. energy: -0.186 local terms energy: -61.926650 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -9.609 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -79.963379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.963379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.963379 (E_RNA) where: Base-Base interactions energy: -21.154 where: short stacking energy: -20.953 Base-Backbone interact. energy: -0.126 local terms energy: -58.682872 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -89.127966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.127966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.127966 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -28.936 Base-Backbone interact. energy: 0.587 local terms energy: -56.784934 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -82.232769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.232769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.232769 (E_RNA) where: Base-Base interactions energy: -25.627 where: short stacking energy: -21.923 Base-Backbone interact. energy: -0.302 local terms energy: -56.304167 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -82.485098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.485098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.485098 (E_RNA) where: Base-Base interactions energy: -30.868 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.221 local terms energy: -51.395282 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -82.757908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.757908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.757908 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.335 local terms energy: -46.508449 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -6.802 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -70.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.897026 (E_RNA) where: Base-Base interactions energy: -27.552 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.255 local terms energy: -43.090181 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: 1.438 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -121.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.797205 (E_RNA) where: Base-Base interactions energy: -44.476 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.014 local terms energy: -77.307475 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -12.287 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -113.607702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.607702 (E_RNA) where: Base-Base interactions energy: -43.362 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.116 local terms energy: -70.129706 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -108.826160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.826160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.826160 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -37.881 Base-Backbone interact. energy: -0.013 local terms energy: -71.321656 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -7.644 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -97.318253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.318253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.318253 (E_RNA) where: Base-Base interactions energy: -32.823 where: short stacking energy: -32.823 Base-Backbone interact. energy: -0.451 local terms energy: -64.044331 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -5.258 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -92.434696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.434696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.434696 (E_RNA) where: Base-Base interactions energy: -30.817 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.462 local terms energy: -61.155956 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -89.938087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938087 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.240 local terms energy: -56.780350 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -78.763468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.763468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.763468 (E_RNA) where: Base-Base interactions energy: -22.344 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.149 local terms energy: -56.270470 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -81.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.083253 (E_RNA) where: Base-Base interactions energy: -25.245 where: short stacking energy: -22.643 Base-Backbone interact. energy: -0.417 local terms energy: -55.420926 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -75.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.326477 (E_RNA) where: Base-Base interactions energy: -23.690 where: short stacking energy: -23.690 Base-Backbone interact. energy: 0.172 local terms energy: -51.808680 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -69.565598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.565598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.565598 (E_RNA) where: Base-Base interactions energy: -15.465 where: short stacking energy: -15.502 Base-Backbone interact. energy: -0.343 local terms energy: -53.757841 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -1.530 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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -121.691771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.691771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.691771 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -40.973 Base-Backbone interact. energy: -0.037 local terms energy: -76.651269 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -109.357767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.357767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.357767 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.220 local terms energy: -68.693661 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -112.907041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907041 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.108 local terms energy: -74.606911 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -104.079861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.079861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.079861 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.099 local terms energy: -62.340571 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -101.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.534582 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -37.096 Base-Backbone interact. energy: -0.106 local terms energy: -64.333129 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -89.807897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.807897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.807897 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -30.818 Base-Backbone interact. energy: -0.308 local terms energy: -58.681570 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -83.326403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.326403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.326403 (E_RNA) where: Base-Base interactions energy: -29.774 where: short stacking energy: -29.428 Base-Backbone interact. energy: -0.069 local terms energy: -53.482817 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -73.431555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.431555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.431555 (E_RNA) where: Base-Base interactions energy: -21.772 where: short stacking energy: -17.240 Base-Backbone interact. energy: 0.230 local terms energy: -51.889196 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -1.948 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -73.647569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.647569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.647569 (E_RNA) where: Base-Base interactions energy: -22.913 where: short stacking energy: -22.913 Base-Backbone interact. energy: -0.218 local terms energy: -50.516392 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -5.954 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -76.650352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.650352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.650352 (E_RNA) where: Base-Base interactions energy: -11.028 where: short stacking energy: -11.028 Base-Backbone interact. energy: -0.016 local terms energy: -65.606473 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -129.799176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799176 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.026 local terms energy: -80.554842 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.478 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -111.234259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.234259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.234259 (E_RNA) where: Base-Base interactions energy: -37.451 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.318 local terms energy: -73.465142 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -104.397178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.397178 (E_RNA) where: Base-Base interactions energy: -44.726 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.218 local terms energy: -59.453438 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -103.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934535 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -34.860 Base-Backbone interact. energy: -1.263 local terms energy: -67.811141 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -11.989 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -96.618088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.618088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.618088 (E_RNA) where: Base-Base interactions energy: -32.713 where: short stacking energy: -32.104 Base-Backbone interact. energy: -0.181 local terms energy: -63.724147 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -88.874983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.874983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.874983 (E_RNA) where: Base-Base interactions energy: -25.661 where: short stacking energy: -25.661 Base-Backbone interact. energy: -1.755 local terms energy: -61.459348 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -9.109 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -81.663249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.663249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.663249 (E_RNA) where: Base-Base interactions energy: -24.379 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.729 local terms energy: -56.554984 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: 3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -80.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.728216 (E_RNA) where: Base-Base interactions energy: -23.567 where: short stacking energy: -23.567 Base-Backbone interact. energy: -0.016 local terms energy: -57.144875 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -4.170 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -78.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590417 (E_RNA) where: Base-Base interactions energy: -22.713 where: short stacking energy: -22.508 Base-Backbone interact. energy: -0.218 local terms energy: -55.659375 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -70.372416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.372416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.372416 (E_RNA) where: Base-Base interactions energy: -21.223 where: short stacking energy: -20.386 Base-Backbone interact. energy: -0.176 local terms energy: -48.973192 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 1.396 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -116.175881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.175881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.175881 (E_RNA) where: Base-Base interactions energy: -44.374 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.002 local terms energy: -71.799932 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -111.455741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.455741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455741 (E_RNA) where: Base-Base interactions energy: -39.280 where: short stacking energy: -39.280 Base-Backbone interact. energy: -0.104 local terms energy: -72.071516 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.571 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -101.567096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567096 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.445 local terms energy: -66.526366 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -91.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.061643 (E_RNA) where: Base-Base interactions energy: -27.613 where: short stacking energy: -24.345 Base-Backbone interact. energy: -0.415 local terms energy: -63.033270 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -9.869 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -110.968779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968779 (E_RNA) where: Base-Base interactions energy: -42.935 where: short stacking energy: -42.860 Base-Backbone interact. energy: -0.020 local terms energy: -68.013859 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -87.837207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.837207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837207 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.061 local terms energy: -46.322947 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -2.864 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -80.613310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.613310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.613310 (E_RNA) where: Base-Base interactions energy: -20.183 where: short stacking energy: -20.183 Base-Backbone interact. energy: -0.141 local terms energy: -60.289653 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -76.886365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.886365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.886365 (E_RNA) where: Base-Base interactions energy: -28.433 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.148 local terms energy: -48.305127 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -76.612630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.612630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.612630 (E_RNA) where: Base-Base interactions energy: -18.082 where: short stacking energy: -18.082 Base-Backbone interact. energy: -0.098 local terms energy: -58.432206 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -72.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.331991 (E_RNA) where: Base-Base interactions energy: -18.617 where: short stacking energy: -16.329 Base-Backbone interact. energy: -0.502 local terms energy: -53.212875 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -118.939082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.939082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.939082 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.052 local terms energy: -70.825437 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -13.233 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -114.813146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.813146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.813146 (E_RNA) where: Base-Base interactions energy: -43.382 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.146 local terms energy: -71.285138 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -11.590 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -101.875940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.875940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.875940 (E_RNA) where: Base-Base interactions energy: -35.009 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.565 local terms energy: -66.301982 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -111.283068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.283068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.283068 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.143 local terms energy: -67.531233 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -90.728044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.728044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.728044 (E_RNA) where: Base-Base interactions energy: -33.930 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.147 local terms energy: -56.650228 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -87.115407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.115407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.115407 (E_RNA) where: Base-Base interactions energy: -30.202 where: short stacking energy: -30.202 Base-Backbone interact. energy: -0.175 local terms energy: -56.738545 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: 0.342 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -87.692101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692101 (E_RNA) where: Base-Base interactions energy: -29.494 where: short stacking energy: -28.691 Base-Backbone interact. energy: -0.099 local terms energy: -58.099412 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -3.315 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -71.708091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.708091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.708091 (E_RNA) where: Base-Base interactions energy: -22.522 where: short stacking energy: -20.168 Base-Backbone interact. energy: 0.837 local terms energy: -50.023442 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 1.028 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -94.498633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.498633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.498633 (E_RNA) where: Base-Base interactions energy: -33.931 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.001 local terms energy: -60.567043 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -80.609362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.609362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.609362 (E_RNA) where: Base-Base interactions energy: -27.802 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.272 local terms energy: -52.535739 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: 0.538 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: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -123.170056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.170056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.170056 (E_RNA) where: Base-Base interactions energy: -51.177 where: short stacking energy: -50.491 Base-Backbone interact. energy: -0.004 local terms energy: -71.989555 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -111.707934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.707934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.707934 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -43.541 Base-Backbone interact. energy: -0.061 local terms energy: -68.105361 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -105.178720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.178720 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -40.574 Base-Backbone interact. energy: -0.138 local terms energy: -65.005805 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.761 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -95.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.820833 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.056 local terms energy: -60.750112 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -86.521752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.521752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.521752 (E_RNA) where: Base-Base interactions energy: -35.112 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.108 local terms energy: -51.302609 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -8.980 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -92.010449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.010449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.010449 (E_RNA) where: Base-Base interactions energy: -39.155 where: short stacking energy: -38.754 Base-Backbone interact. energy: -0.219 local terms energy: -52.636699 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.819 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -84.506528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.506528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.506528 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.578 local terms energy: -52.342303 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -3.700 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -77.630187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.630187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.630187 (E_RNA) where: Base-Base interactions energy: -24.203 where: short stacking energy: -24.203 Base-Backbone interact. energy: -0.149 local terms energy: -53.279044 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -83.299335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.299335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.299335 (E_RNA) where: Base-Base interactions energy: -21.329 where: short stacking energy: -21.329 Base-Backbone interact. energy: -0.151 local terms energy: -61.818857 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -71.964443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.964443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.964443 (E_RNA) where: Base-Base interactions energy: -20.147 where: short stacking energy: -20.147 Base-Backbone interact. energy: -0.247 local terms energy: -51.569993 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -116.829938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.829938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.829938 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.290 local terms energy: -64.472772 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -6.919 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -118.413055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413055 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -46.335 Base-Backbone interact. energy: -0.294 local terms energy: -67.555454 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -103.462654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.462654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.462654 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -37.093 Base-Backbone interact. energy: 0.513 local terms energy: -63.856872 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -103.047530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.047530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.047530 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.048 local terms energy: -65.629123 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -98.090044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.090044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.090044 (E_RNA) where: Base-Base interactions energy: -36.947 where: short stacking energy: -36.947 Base-Backbone interact. energy: -0.588 local terms energy: -60.554182 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -6.590 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: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -90.339528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.339528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.339528 (E_RNA) where: Base-Base interactions energy: -33.719 where: short stacking energy: -34.892 Base-Backbone interact. energy: -0.248 local terms energy: -56.372470 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -85.501973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.501973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.501973 (E_RNA) where: Base-Base interactions energy: -30.863 where: short stacking energy: -28.259 Base-Backbone interact. energy: -0.100 local terms energy: -54.538686 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -4.440 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -77.734106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.734106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.734106 (E_RNA) where: Base-Base interactions energy: -30.377 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.169 local terms energy: -47.188363 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -74.763621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.763621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.763621 (E_RNA) where: Base-Base interactions energy: -26.652 where: short stacking energy: -26.652 Base-Backbone interact. energy: -0.216 local terms energy: -47.895175 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -7.607 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: 410 Temperature: 1.350000 Total energy: -74.492250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.492250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.492250 (E_RNA) where: Base-Base interactions energy: -13.190 where: short stacking energy: -13.190 Base-Backbone interact. energy: -0.450 local terms energy: -60.852962 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -0.940 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -126.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.469694 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.012 local terms energy: -71.568425 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -13.403 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -116.519350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.519350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.519350 (E_RNA) where: Base-Base interactions energy: -48.371 where: short stacking energy: -48.371 Base-Backbone interact. energy: -0.475 local terms energy: -67.673525 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -11.217 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -112.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343766 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.101 local terms energy: -66.315140 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -102.846184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.846184 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.282 local terms energy: -65.614389 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -99.555946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.555946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.555946 (E_RNA) where: Base-Base interactions energy: -32.667 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.099 local terms energy: -66.790482 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -90.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.118810 (E_RNA) where: Base-Base interactions energy: -32.237 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.528 local terms energy: -57.353012 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -4.422 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -77.541052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.541052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.541052 (E_RNA) where: Base-Base interactions energy: -21.197 where: short stacking energy: -21.197 Base-Backbone interact. energy: -0.292 local terms energy: -56.051818 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -76.520165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.520165 (E_RNA) where: Base-Base interactions energy: -21.870 where: short stacking energy: -21.870 Base-Backbone interact. energy: 0.184 local terms energy: -54.834221 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 1.754 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: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -77.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.960137 (E_RNA) where: Base-Base interactions energy: -24.944 where: short stacking energy: -21.705 Base-Backbone interact. energy: -0.242 local terms energy: -52.774118 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -66.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.236383 (E_RNA) where: Base-Base interactions energy: -12.835 where: short stacking energy: -12.656 Base-Backbone interact. energy: -0.366 local terms energy: -53.035615 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -111.767504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767504 (E_RNA) where: Base-Base interactions energy: -48.114 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.113 local terms energy: -63.539782 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -115.890358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.890358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.890358 (E_RNA) where: Base-Base interactions energy: -46.192 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.688 local terms energy: -69.010678 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -116.193630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193630 (E_RNA) where: Base-Base interactions energy: -48.902 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.134 local terms energy: -67.157543 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -110.094019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.094019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.094019 (E_RNA) where: Base-Base interactions energy: -47.444 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.153 local terms energy: -62.497220 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -100.053009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.053009 (E_RNA) where: Base-Base interactions energy: -32.670 where: short stacking energy: -31.236 Base-Backbone interact. energy: -0.306 local terms energy: -67.077211 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -7.279 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -90.133347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.133347 (E_RNA) where: Base-Base interactions energy: -27.642 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.115 local terms energy: -62.375891 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -86.853990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.853990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.853990 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -32.318 Base-Backbone interact. energy: -0.186 local terms energy: -54.350533 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -78.819822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.819822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.819822 (E_RNA) where: Base-Base interactions energy: -22.249 where: short stacking energy: -21.624 Base-Backbone interact. energy: -0.141 local terms energy: -56.429940 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -1.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -76.198666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.198666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.198666 (E_RNA) where: Base-Base interactions energy: -30.092 where: short stacking energy: -30.092 Base-Backbone interact. energy: 0.083 local terms energy: -46.189964 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -75.591415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.591415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.591415 (E_RNA) where: Base-Base interactions energy: -28.485 where: short stacking energy: -28.485 Base-Backbone interact. energy: -0.254 local terms energy: -46.852973 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -121.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.586650 (E_RNA) where: Base-Base interactions energy: -48.779 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.036 local terms energy: -72.770857 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -106.300876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.300876 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -41.539 Base-Backbone interact. energy: 1.279 local terms energy: -66.041307 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -105.935991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.935991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.935991 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.159 local terms energy: -68.493356 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -99.725470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725470 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.079 local terms energy: -69.897204 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -3.740 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: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -92.144936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.144936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.144936 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.151 local terms energy: -58.565584 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -103.689293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.689293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.689293 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.190 local terms energy: -66.322049 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -87.299071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.299071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.299071 (E_RNA) where: Base-Base interactions energy: -29.055 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.100 local terms energy: -58.144021 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -6.152 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -78.439109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.439109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.439109 (E_RNA) where: Base-Base interactions energy: -23.997 where: short stacking energy: -19.993 Base-Backbone interact. energy: -0.285 local terms energy: -54.156572 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -77.107458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.107458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.107458 (E_RNA) where: Base-Base interactions energy: -22.974 where: short stacking energy: -22.839 Base-Backbone interact. energy: -0.276 local terms energy: -53.857622 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: 0.779 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -70.991883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.991883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.991883 (E_RNA) where: Base-Base interactions energy: -24.973 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.280 local terms energy: -45.738294 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -2.662 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -122.703367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.703367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.703367 (E_RNA) where: Base-Base interactions energy: -51.273 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.251 local terms energy: -71.179962 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -9.154 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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -106.728217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.728217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.728217 (E_RNA) where: Base-Base interactions energy: -39.275 where: short stacking energy: -39.275 Base-Backbone interact. energy: -0.100 local terms energy: -67.353117 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -122.796792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.796792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.796792 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -50.328 Base-Backbone interact. energy: 0.286 local terms energy: -73.021799 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -13.079 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -95.633178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.633178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.633178 (E_RNA) where: Base-Base interactions energy: -29.309 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.548 local terms energy: -65.776120 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -97.961062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961062 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.169 local terms energy: -61.299796 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -81.389633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.389633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.389633 (E_RNA) where: Base-Base interactions energy: -28.859 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.187 local terms energy: -52.343587 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -10.867 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 0.374 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -93.477519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.477519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.477519 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.009 local terms energy: -52.923175 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -83.113584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.113584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.113584 (E_RNA) where: Base-Base interactions energy: -22.595 where: short stacking energy: -22.164 Base-Backbone interact. energy: -0.905 local terms energy: -59.614019 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -2.065 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -74.124118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.124118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.124118 (E_RNA) where: Base-Base interactions energy: -21.877 where: short stacking energy: -21.877 Base-Backbone interact. energy: -0.092 local terms energy: -52.154736 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -68.859090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.859090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.859090 (E_RNA) where: Base-Base interactions energy: -15.257 where: short stacking energy: -13.441 Base-Backbone interact. energy: -0.224 local terms energy: -53.378133 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -0.281 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -120.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.042192 (E_RNA) where: Base-Base interactions energy: -50.522 where: short stacking energy: -50.522 Base-Backbone interact. energy: -0.003 local terms energy: -69.517218 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -10.692 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -110.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.659853 (E_RNA) where: Base-Base interactions energy: -42.623 where: short stacking energy: -42.515 Base-Backbone interact. energy: -0.091 local terms energy: -67.945590 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -118.868715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.868715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.868715 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.358 local terms energy: -76.522454 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -14.367 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: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -100.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.991110 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -35.054 Base-Backbone interact. energy: -0.119 local terms energy: -65.818448 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -90.049215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.049215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.049215 (E_RNA) where: Base-Base interactions energy: -19.642 where: short stacking energy: -19.642 Base-Backbone interact. energy: -0.168 local terms energy: -70.240077 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -6.570 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -83.543978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.543978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.543978 (E_RNA) where: Base-Base interactions energy: -20.452 where: short stacking energy: -20.269 Base-Backbone interact. energy: -0.077 local terms energy: -63.014924 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -76.790185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.790185 (E_RNA) where: Base-Base interactions energy: -30.120 where: short stacking energy: -28.699 Base-Backbone interact. energy: -0.602 local terms energy: -46.067879 where: bonds (distance) C4'-P energy: -7.742 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: 2.483 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -79.965332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.965332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.965332 (E_RNA) where: Base-Base interactions energy: -24.543 where: short stacking energy: -24.543 Base-Backbone interact. energy: -0.087 local terms energy: -55.334979 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -10.794 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -75.409270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.409270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.409270 (E_RNA) where: Base-Base interactions energy: -14.840 where: short stacking energy: -14.840 Base-Backbone interact. energy: 1.868 local terms energy: -62.436712 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -6.885 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -77.899717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.899717 (E_RNA) where: Base-Base interactions energy: -21.278 where: short stacking energy: -21.278 Base-Backbone interact. energy: -0.010 local terms energy: -56.611835 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -9.819 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -118.616717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.616717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.616717 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -48.302 Base-Backbone interact. energy: -0.161 local terms energy: -67.881675 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -104.011594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.011594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.011594 (E_RNA) where: Base-Base interactions energy: -39.514 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.205 local terms energy: -64.292813 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -5.376 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -120.396155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.396155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.396155 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -45.748 Base-Backbone interact. energy: 0.142 local terms energy: -74.790075 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -12.060 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -104.443335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.443335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.443335 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -37.467 Base-Backbone interact. energy: -0.087 local terms energy: -66.889726 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -7.555 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -89.351109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.351109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.351109 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -26.166 Base-Backbone interact. energy: -0.580 local terms energy: -62.605082 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -10.662 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -88.346224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.346224 (E_RNA) where: Base-Base interactions energy: -26.895 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.303 local terms energy: -61.148961 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -2.232 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -89.491537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.491537 (E_RNA) where: Base-Base interactions energy: -30.091 where: short stacking energy: -27.525 Base-Backbone interact. energy: -0.016 local terms energy: -59.385032 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -82.191721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.191721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.191721 (E_RNA) where: Base-Base interactions energy: -20.301 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.212 local terms energy: -61.679138 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -4.925 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -86.043189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.043189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.043189 (E_RNA) where: Base-Base interactions energy: -28.479 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.086 local terms energy: -57.478446 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -70.857864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.857864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.857864 (E_RNA) where: Base-Base interactions energy: -14.644 where: short stacking energy: -14.644 Base-Backbone interact. energy: -0.205 local terms energy: -56.008484 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -10.186 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -124.259906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.259906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.259906 (E_RNA) where: Base-Base interactions energy: -46.418 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.030 local terms energy: -77.811498 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -128.026187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.026187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026187 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.376 local terms energy: -76.094181 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -99.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.796696 (E_RNA) where: Base-Base interactions energy: -38.262 where: short stacking energy: -34.157 Base-Backbone interact. energy: -0.074 local terms energy: -61.461068 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -102.105259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.105259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.105259 (E_RNA) where: Base-Base interactions energy: -42.484 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.098 local terms energy: -59.522835 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -87.872213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.872213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.872213 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.769 local terms energy: -57.091370 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -81.141028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.141028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.141028 (E_RNA) where: Base-Base interactions energy: -25.566 where: short stacking energy: -24.458 Base-Backbone interact. energy: -0.148 local terms energy: -55.427694 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -87.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.909556 (E_RNA) where: Base-Base interactions energy: -31.940 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.089 local terms energy: -55.880497 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -85.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.713907 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.544 local terms energy: -51.400801 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -3.141 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -79.832077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.832077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.832077 (E_RNA) where: Base-Base interactions energy: -21.360 where: short stacking energy: -20.538 Base-Backbone interact. energy: -0.300 local terms energy: -58.171915 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -63.781781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.781781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.781781 (E_RNA) where: Base-Base interactions energy: -12.503 where: short stacking energy: -12.503 Base-Backbone interact. energy: -0.340 local terms energy: -50.938505 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -138.115477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.115477 (E_RNA) where: Base-Base interactions energy: -54.659 where: short stacking energy: -55.038 Base-Backbone interact. energy: -0.012 local terms energy: -83.444884 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -19.944 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -118.435391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.435391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.435391 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -43.719 Base-Backbone interact. energy: -0.024 local terms energy: -74.692203 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -11.928 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -117.732662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.732662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.732662 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -43.756 Base-Backbone interact. energy: -0.044 local terms energy: -71.388649 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -14.951 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: 418 Temperature: 1.050000 Total energy: -105.071051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.071051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.071051 (E_RNA) where: Base-Base interactions energy: -36.597 where: short stacking energy: -36.597 Base-Backbone interact. energy: 1.021 local terms energy: -69.494781 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.365 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -96.758427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.758427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.758427 (E_RNA) where: Base-Base interactions energy: -35.694 where: short stacking energy: -32.821 Base-Backbone interact. energy: -0.143 local terms energy: -60.920776 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -4.893 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -83.779159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.779159 (E_RNA) where: Base-Base interactions energy: -30.669 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.210 local terms energy: -52.899990 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -77.786101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.786101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.786101 (E_RNA) where: Base-Base interactions energy: -17.717 where: short stacking energy: -17.717 Base-Backbone interact. energy: -0.606 local terms energy: -59.463222 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -2.207 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: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -83.178052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.178052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.178052 (E_RNA) where: Base-Base interactions energy: -25.579 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.073 local terms energy: -57.525712 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -4.011 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: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.290722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.290722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.290722 (E_RNA) where: Base-Base interactions energy: -24.022 where: short stacking energy: -24.022 Base-Backbone interact. energy: -1.101 local terms energy: -54.167250 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 3.524 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: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -69.546962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.546962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.546962 (E_RNA) where: Base-Base interactions energy: -23.725 where: short stacking energy: -24.033 Base-Backbone interact. energy: 1.294 local terms energy: -47.116066 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -125.015089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.015089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.015089 (E_RNA) where: Base-Base interactions energy: -54.919 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.236 local terms energy: -69.859973 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -7.792 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -118.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.962919 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -42.040 Base-Backbone interact. energy: -0.082 local terms energy: -76.841209 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -110.766484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.766484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.766484 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -40.188 Base-Backbone interact. energy: 0.561 local terms energy: -71.139439 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -6.702 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -98.292234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.292234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.292234 (E_RNA) where: Base-Base interactions energy: -36.070 where: short stacking energy: -36.070 Base-Backbone interact. energy: -0.128 local terms energy: -62.094240 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -9.050 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: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -93.612731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.612731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.612731 (E_RNA) where: Base-Base interactions energy: -34.554 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.156 local terms energy: -58.902904 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -82.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.598830 (E_RNA) where: Base-Base interactions energy: -27.916 where: short stacking energy: -27.916 Base-Backbone interact. energy: -0.123 local terms energy: -54.560185 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -86.290066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.290066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.290066 (E_RNA) where: Base-Base interactions energy: -31.384 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.260 local terms energy: -54.645227 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -85.149516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.149516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.149516 (E_RNA) where: Base-Base interactions energy: -28.547 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.112 local terms energy: -56.490161 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -2.164 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -69.179901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.179901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.179901 (E_RNA) where: Base-Base interactions energy: -22.007 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.147 local terms energy: -47.026094 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -83.650474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.650474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.650474 (E_RNA) where: Base-Base interactions energy: -32.490 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.195 local terms energy: -50.965413 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -117.841365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.841365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.841365 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -45.428 Base-Backbone interact. energy: -0.155 local terms energy: -72.258601 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -125.877547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.877547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.877547 (E_RNA) where: Base-Base interactions energy: -48.517 where: short stacking energy: -48.517 Base-Backbone interact. energy: -0.002 local terms energy: -77.358306 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -105.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.352192 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.778 local terms energy: -70.012306 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -98.083147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.083147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.083147 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -36.728 Base-Backbone interact. energy: -0.157 local terms energy: -60.544052 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -115.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.797179 (E_RNA) where: Base-Base interactions energy: -39.969 where: short stacking energy: -39.969 Base-Backbone interact. energy: -0.099 local terms energy: -75.729874 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -91.505205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.505205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.505205 (E_RNA) where: Base-Base interactions energy: -26.171 where: short stacking energy: -25.704 Base-Backbone interact. energy: -0.449 local terms energy: -64.885376 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -6.429 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -79.742862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.742862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.742862 (E_RNA) where: Base-Base interactions energy: -19.011 where: short stacking energy: -18.838 Base-Backbone interact. energy: -0.150 local terms energy: -60.581386 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -89.562886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.562886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.562886 (E_RNA) where: Base-Base interactions energy: -25.635 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.424 local terms energy: -63.504211 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -88.030063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.030063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.030063 (E_RNA) where: Base-Base interactions energy: -25.383 where: short stacking energy: -25.383 Base-Backbone interact. energy: -0.476 local terms energy: -62.171327 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -6.358 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -76.259950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.259950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.259950 (E_RNA) where: Base-Base interactions energy: -17.239 where: short stacking energy: -19.111 Base-Backbone interact. energy: 2.716 local terms energy: -61.737257 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -117.007781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.007781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.007781 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -47.068 Base-Backbone interact. energy: -0.104 local terms energy: -69.835562 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -7.292 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -118.658625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.658625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.658625 (E_RNA) where: Base-Base interactions energy: -48.328 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.201 local terms energy: -70.128966 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -105.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647651 (E_RNA) where: Base-Base interactions energy: -41.594 where: short stacking energy: -39.374 Base-Backbone interact. energy: -0.093 local terms energy: -63.961388 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -96.732740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732740 (E_RNA) where: Base-Base interactions energy: -26.212 where: short stacking energy: -26.212 Base-Backbone interact. energy: -0.019 local terms energy: -70.501786 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -99.723527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.723527 (E_RNA) where: Base-Base interactions energy: -34.914 where: short stacking energy: -34.914 Base-Backbone interact. energy: -0.052 local terms energy: -64.758049 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -8.285 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -84.124834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.124834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.124834 (E_RNA) where: Base-Base interactions energy: -25.862 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.011 local terms energy: -58.251667 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -1.808 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: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -89.502292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.502292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.502292 (E_RNA) where: Base-Base interactions energy: -26.051 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.171 local terms energy: -63.280427 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -87.013160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.013160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.013160 (E_RNA) where: Base-Base interactions energy: -32.324 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.162 local terms energy: -54.527982 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -73.572611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.572611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.572611 (E_RNA) where: Base-Base interactions energy: -24.021 where: short stacking energy: -24.073 Base-Backbone interact. energy: -0.180 local terms energy: -49.371768 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -65.159296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.159296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.159296 (E_RNA) where: Base-Base interactions energy: -19.871 where: short stacking energy: -20.042 Base-Backbone interact. energy: 0.065 local terms energy: -45.353160 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -115.924352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924352 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.112 local terms energy: -72.640939 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -118.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.033463 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -46.454 Base-Backbone interact. energy: -0.174 local terms energy: -71.405861 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -9.975 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -118.014536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.014536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.014536 (E_RNA) where: Base-Base interactions energy: -41.497 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.035 local terms energy: -76.482892 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -105.191408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.191408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.191408 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -43.518 Base-Backbone interact. energy: -0.312 local terms energy: -61.361661 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -91.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.101020 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.100 local terms energy: -57.606889 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -9.158 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -90.196371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.196371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.196371 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -31.495 Base-Backbone interact. energy: -0.019 local terms energy: -57.483187 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -6.785 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -87.495836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.495836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495836 (E_RNA) where: Base-Base interactions energy: -27.311 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.503 local terms energy: -59.681104 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -2.466 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -73.716872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.716872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.716872 (E_RNA) where: Base-Base interactions energy: -14.278 where: short stacking energy: -13.972 Base-Backbone interact. energy: -0.116 local terms energy: -59.323570 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: 0.466 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: 422 Temperature: 1.300000 Total energy: -83.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.050020 (E_RNA) where: Base-Base interactions energy: -23.943 where: short stacking energy: -21.504 Base-Backbone interact. energy: -0.239 local terms energy: -58.868711 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: 0.056 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -69.358680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.358680 (E_RNA) where: Base-Base interactions energy: -22.586 where: short stacking energy: -22.986 Base-Backbone interact. energy: 0.952 local terms energy: -47.724879 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -117.070601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.070601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.070601 (E_RNA) where: Base-Base interactions energy: -44.942 where: short stacking energy: -44.942 Base-Backbone interact. energy: 0.232 local terms energy: -72.360311 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -7.327 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: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -116.672470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672470 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.092 local terms energy: -76.738921 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -104.632061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.632061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.632061 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.036 local terms energy: -66.737626 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -105.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.492958 (E_RNA) where: Base-Base interactions energy: -32.454 where: short stacking energy: -32.454 Base-Backbone interact. energy: -0.007 local terms energy: -73.032353 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -7.380 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -90.559926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.559926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.559926 (E_RNA) where: Base-Base interactions energy: -29.410 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.140 local terms energy: -61.009829 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -90.363723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.363723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.363723 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.089 local terms energy: -57.694381 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -87.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.963917 (E_RNA) where: Base-Base interactions energy: -22.552 where: short stacking energy: -17.182 Base-Backbone interact. energy: -0.328 local terms energy: -65.083040 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -4.800 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: 423 Temperature: 1.250000 Total energy: -77.309249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.309249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.309249 (E_RNA) where: Base-Base interactions energy: -30.026 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.150 local terms energy: -47.133153 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -83.446511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.446511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.446511 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -33.859 Base-Backbone interact. energy: -0.250 local terms energy: -49.192503 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -70.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.903674 (E_RNA) where: Base-Base interactions energy: -15.368 where: short stacking energy: -15.768 Base-Backbone interact. energy: -0.250 local terms energy: -55.285677 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -126.873908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.873908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.873908 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -47.347 Base-Backbone interact. energy: -0.127 local terms energy: -77.381376 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -111.853045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.853045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.853045 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -44.664 Base-Backbone interact. energy: 0.522 local terms energy: -66.995647 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -8.283 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -124.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.827708 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -48.898 Base-Backbone interact. energy: -0.048 local terms energy: -75.881883 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -95.243445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.243445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243445 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.262 local terms energy: -51.500511 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -97.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.644909 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -34.790 Base-Backbone interact. energy: -0.036 local terms energy: -62.818100 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -5.479 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -84.879534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.879534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.879534 (E_RNA) where: Base-Base interactions energy: -25.581 where: short stacking energy: -25.581 Base-Backbone interact. energy: -0.231 local terms energy: -59.067951 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -4.936 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -81.627560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.627560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.627560 (E_RNA) where: Base-Base interactions energy: -27.915 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.021 local terms energy: -53.691628 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -83.807629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.807629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.807629 (E_RNA) where: Base-Base interactions energy: -27.275 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.211 local terms energy: -56.321975 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -5.289 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -76.802098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.802098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.802098 (E_RNA) where: Base-Base interactions energy: -27.883 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.248 local terms energy: -48.670530 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -72.917921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.917921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.917921 (E_RNA) where: Base-Base interactions energy: -22.632 where: short stacking energy: -22.632 Base-Backbone interact. energy: -0.091 local terms energy: -50.194975 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -116.237634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.237634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.237634 (E_RNA) where: Base-Base interactions energy: -42.798 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.040 local terms energy: -73.399597 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -11.429 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -118.000859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.000859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.000859 (E_RNA) where: Base-Base interactions energy: -49.651 where: short stacking energy: -49.847 Base-Backbone interact. energy: -0.154 local terms energy: -68.195698 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -114.701402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.701402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.701402 (E_RNA) where: Base-Base interactions energy: -47.413 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.141 local terms energy: -67.147129 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -10.507 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -107.528728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.528728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.528728 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -38.897 Base-Backbone interact. energy: 1.158 local terms energy: -69.561469 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -11.219 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -98.759819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.759819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.759819 (E_RNA) where: Base-Base interactions energy: -34.776 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.815 local terms energy: -64.799007 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -92.208846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.208846 (E_RNA) where: Base-Base interactions energy: -27.679 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.098 local terms energy: -64.432445 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -2.908 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -75.183466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.183466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.183466 (E_RNA) where: Base-Base interactions energy: -23.374 where: short stacking energy: -21.082 Base-Backbone interact. energy: -0.158 local terms energy: -51.652364 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -80.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.880125 (E_RNA) where: Base-Base interactions energy: -21.358 where: short stacking energy: -21.358 Base-Backbone interact. energy: -0.776 local terms energy: -58.746078 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -76.368947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.368947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.368947 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.673 local terms energy: -50.814239 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -62.919251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.919251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.919251 (E_RNA) where: Base-Base interactions energy: -14.401 where: short stacking energy: -13.415 Base-Backbone interact. energy: -0.278 local terms energy: -48.239908 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -121.297679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297679 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -50.417 Base-Backbone interact. energy: -0.018 local terms energy: -70.862567 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -12.251 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -105.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.968049 (E_RNA) where: Base-Base interactions energy: -40.851 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.508 local terms energy: -64.609398 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -4.466 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -108.848526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.848526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.848526 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -33.837 Base-Backbone interact. energy: -0.189 local terms energy: -71.016114 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -98.605582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.605582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.605582 (E_RNA) where: Base-Base interactions energy: -38.680 where: short stacking energy: -38.680 Base-Backbone interact. energy: 1.379 local terms energy: -61.304586 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -4.435 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: 426 Temperature: 1.100000 Total energy: -85.724522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.724522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.724522 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.911 local terms energy: -52.051694 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -10.244 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -97.959881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.959881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.959881 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.006 local terms energy: -61.208013 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -8.508 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -94.527668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.527668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.527668 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.109 local terms energy: -56.301630 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -4.965 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: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -78.637323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.637323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.637323 (E_RNA) where: Base-Base interactions energy: -19.504 where: short stacking energy: -19.452 Base-Backbone interact. energy: -0.110 local terms energy: -59.022590 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -80.208495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.208495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.208495 (E_RNA) where: Base-Base interactions energy: -31.379 where: short stacking energy: -26.856 Base-Backbone interact. energy: 0.085 local terms energy: -48.915040 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -65.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.998341 (E_RNA) where: Base-Base interactions energy: -18.363 where: short stacking energy: -18.419 Base-Backbone interact. energy: -0.140 local terms energy: -47.495445 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -4.283 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -121.270372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270372 (E_RNA) where: Base-Base interactions energy: -47.871 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.119 local terms energy: -73.279591 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -115.896592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.896592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.896592 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -44.892 Base-Backbone interact. energy: 1.186 local terms energy: -71.004674 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -9.399 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -110.070262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.070262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.070262 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -45.677 Base-Backbone interact. energy: -0.179 local terms energy: -63.255087 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -9.987 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -91.442583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442583 (E_RNA) where: Base-Base interactions energy: -28.545 where: short stacking energy: -27.031 Base-Backbone interact. energy: -0.245 local terms energy: -62.652471 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -93.509310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.509310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.509310 (E_RNA) where: Base-Base interactions energy: -33.400 where: short stacking energy: -31.686 Base-Backbone interact. energy: -0.171 local terms energy: -59.938386 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -9.052 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -89.312315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.312315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.312315 (E_RNA) where: Base-Base interactions energy: -23.658 where: short stacking energy: -23.658 Base-Backbone interact. energy: -0.168 local terms energy: -65.486314 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -93.031184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.031184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.031184 (E_RNA) where: Base-Base interactions energy: -29.312 where: short stacking energy: -29.712 Base-Backbone interact. energy: -0.345 local terms energy: -63.374076 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -8.067 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -81.524557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.524557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.524557 (E_RNA) where: Base-Base interactions energy: -21.048 where: short stacking energy: -21.048 Base-Backbone interact. energy: -0.106 local terms energy: -60.370653 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -75.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.575545 (E_RNA) where: Base-Base interactions energy: -26.825 where: short stacking energy: -26.535 Base-Backbone interact. energy: -0.129 local terms energy: -48.621376 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: 0.855 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: 427 Temperature: 1.350000 Total energy: -69.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.349337 (E_RNA) where: Base-Base interactions energy: -19.962 where: short stacking energy: -19.917 Base-Backbone interact. energy: -0.222 local terms energy: -49.165410 where: bonds (distance) C4'-P energy: -11.236 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -128.534371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.534371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.534371 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.128 local terms energy: -76.678433 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -15.749 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -110.342148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342148 (E_RNA) where: Base-Base interactions energy: -47.331 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.171 local terms energy: -62.840000 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -99.117699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.117699 (E_RNA) where: Base-Base interactions energy: -31.516 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.999 local terms energy: -66.602540 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -7.693 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -103.310492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.310492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.310492 (E_RNA) where: Base-Base interactions energy: -37.471 where: short stacking energy: -37.215 Base-Backbone interact. energy: 0.382 local terms energy: -66.221313 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -8.165 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -94.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.729138 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.462 local terms energy: -63.620195 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -86.246056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.246056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.246056 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -33.194 Base-Backbone interact. energy: 0.005 local terms energy: -51.655546 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -11.722 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -86.267527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.267527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.267527 (E_RNA) where: Base-Base interactions energy: -23.823 where: short stacking energy: -23.823 Base-Backbone interact. energy: 0.081 local terms energy: -62.525817 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.778 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: 428 Temperature: 1.250000 Total energy: -82.229100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.229100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.229100 (E_RNA) where: Base-Base interactions energy: -25.980 where: short stacking energy: -25.980 Base-Backbone interact. energy: -0.229 local terms energy: -56.020578 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -73.511154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.511154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.511154 (E_RNA) where: Base-Base interactions energy: -19.814 where: short stacking energy: -18.573 Base-Backbone interact. energy: -0.313 local terms energy: -53.384428 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: 0.162 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -75.833724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.833724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.833724 (E_RNA) where: Base-Base interactions energy: -19.224 where: short stacking energy: -17.295 Base-Backbone interact. energy: -0.134 local terms energy: -56.475783 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -4.162 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -123.620898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620898 (E_RNA) where: Base-Base interactions energy: -46.345 where: short stacking energy: -38.243 Base-Backbone interact. energy: -0.714 local terms energy: -76.561198 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -11.231 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -117.067865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067865 (E_RNA) where: Base-Base interactions energy: -43.396 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.104 local terms energy: -73.568213 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -105.775277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.775277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.775277 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -42.940 Base-Backbone interact. energy: 0.340 local terms energy: -61.017635 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -96.771621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.771621 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -33.997 Base-Backbone interact. energy: -0.001 local terms energy: -62.011121 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -94.092518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.092518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.092518 (E_RNA) where: Base-Base interactions energy: -35.489 where: short stacking energy: -35.489 Base-Backbone interact. energy: -0.742 local terms energy: -57.860964 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -96.267549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.267549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.267549 (E_RNA) where: Base-Base interactions energy: -34.944 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.087 local terms energy: -61.236780 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -2.249 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -89.409885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.409885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.409885 (E_RNA) where: Base-Base interactions energy: -30.360 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.054 local terms energy: -58.995876 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -5.776 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -86.868236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.868236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.868236 (E_RNA) where: Base-Base interactions energy: -32.707 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.246 local terms energy: -53.915205 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -78.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.510399 (E_RNA) where: Base-Base interactions energy: -20.462 where: short stacking energy: -20.340 Base-Backbone interact. energy: -0.069 local terms energy: -57.979404 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -1.342 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -70.122785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.122785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.122785 (E_RNA) where: Base-Base interactions energy: -22.805 where: short stacking energy: -22.805 Base-Backbone interact. energy: -0.447 local terms energy: -46.870245 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -117.521238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.521238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.521238 (E_RNA) where: Base-Base interactions energy: -44.651 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.199 local terms energy: -72.671779 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -9.145 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: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -114.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.624179 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.835 local terms energy: -70.195461 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -115.006077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.006077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.006077 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -40.899 Base-Backbone interact. energy: -0.166 local terms energy: -71.154225 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -11.870 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: 430 Temperature: 1.050000 Total energy: -105.623981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.623981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.623981 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -38.752 Base-Backbone interact. energy: -0.048 local terms energy: -66.824189 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -8.568 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -92.738433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.738433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.738433 (E_RNA) where: Base-Base interactions energy: -34.174 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.008 local terms energy: -58.556487 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -83.670558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.670558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.670558 (E_RNA) where: Base-Base interactions energy: -29.974 where: short stacking energy: -29.974 Base-Backbone interact. energy: -1.688 local terms energy: -52.007718 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.755 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -84.207848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.207848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.207848 (E_RNA) where: Base-Base interactions energy: -26.860 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.048 local terms energy: -57.300007 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: 1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -86.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.958662 (E_RNA) where: Base-Base interactions energy: -33.257 where: short stacking energy: -31.634 Base-Backbone interact. energy: 0.389 local terms energy: -54.090128 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -75.114680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.114680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.114680 (E_RNA) where: Base-Base interactions energy: -24.976 where: short stacking energy: -22.589 Base-Backbone interact. energy: -0.244 local terms energy: -49.894030 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -0.569 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: 430 Temperature: 1.350000 Total energy: -81.157041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.157041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.157041 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -38.842 Base-Backbone interact. energy: 3.023 local terms energy: -45.338348 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -10.047 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -120.601747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.601747 (E_RNA) where: Base-Base interactions energy: -39.674 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.251 local terms energy: -80.676814 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -128.342307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.342307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.342307 (E_RNA) where: Base-Base interactions energy: -56.144 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.124 local terms energy: -72.073787 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -14.837 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -102.493318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.493318 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.280 local terms energy: -65.217821 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -99.659049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.659049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.659049 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.219 local terms energy: -64.730226 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -11.950 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -90.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188578 (E_RNA) where: Base-Base interactions energy: -28.954 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.163 local terms energy: -61.071759 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -82.176147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.176147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.176147 (E_RNA) where: Base-Base interactions energy: -22.458 where: short stacking energy: -22.690 Base-Backbone interact. energy: -0.202 local terms energy: -59.517036 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -1.948 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -82.577624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.577624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.577624 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.488 local terms energy: -52.642534 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 2.899 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -80.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.394742 (E_RNA) where: Base-Base interactions energy: -34.285 where: short stacking energy: -35.485 Base-Backbone interact. energy: -0.311 local terms energy: -45.798322 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -75.419315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.419315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.419315 (E_RNA) where: Base-Base interactions energy: -25.528 where: short stacking energy: -25.528 Base-Backbone interact. energy: -0.119 local terms energy: -49.771956 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -2.553 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -71.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.547577 (E_RNA) where: Base-Base interactions energy: -18.496 where: short stacking energy: -18.496 Base-Backbone interact. energy: -0.601 local terms energy: -52.450050 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -1.836 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -125.577203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.577203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.577203 (E_RNA) where: Base-Base interactions energy: -54.275 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.002 local terms energy: -71.300209 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -14.514 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: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -121.628883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.628883 (E_RNA) where: Base-Base interactions energy: -50.870 where: short stacking energy: -43.789 Base-Backbone interact. energy: -1.627 local terms energy: -69.132179 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -113.650915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.650915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.650915 (E_RNA) where: Base-Base interactions energy: -42.439 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.100 local terms energy: -71.112272 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -9.908 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -93.812855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.812855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.812855 (E_RNA) where: Base-Base interactions energy: -36.831 where: short stacking energy: -37.166 Base-Backbone interact. energy: -0.164 local terms energy: -56.817809 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -93.753360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.753360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.753360 (E_RNA) where: Base-Base interactions energy: -33.894 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.143 local terms energy: -59.716463 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -6.909 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -86.247714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247714 (E_RNA) where: Base-Base interactions energy: -28.735 where: short stacking energy: -28.658 Base-Backbone interact. energy: 0.498 local terms energy: -58.010514 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -1.423 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -83.445898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.445898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.445898 (E_RNA) where: Base-Base interactions energy: -25.681 where: short stacking energy: -24.626 Base-Backbone interact. energy: -0.094 local terms energy: -57.671281 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -79.538501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.538501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.538501 (E_RNA) where: Base-Base interactions energy: -28.686 where: short stacking energy: -28.644 Base-Backbone interact. energy: 1.603 local terms energy: -52.455656 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -71.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.120523 (E_RNA) where: Base-Base interactions energy: -21.180 where: short stacking energy: -20.645 Base-Backbone interact. energy: -0.251 local terms energy: -49.689082 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.350 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: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -72.994725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.994725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.994725 (E_RNA) where: Base-Base interactions energy: -26.482 where: short stacking energy: -26.482 Base-Backbone interact. energy: 1.376 local terms energy: -47.887999 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: 1.926 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: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -118.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.107792 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -44.105 Base-Backbone interact. energy: -0.093 local terms energy: -73.909967 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -115.521617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521617 (E_RNA) where: Base-Base interactions energy: -45.974 where: short stacking energy: -45.974 Base-Backbone interact. energy: 0.129 local terms energy: -69.676255 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -104.363039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.363039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.363039 (E_RNA) where: Base-Base interactions energy: -34.981 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.571 local terms energy: -68.810908 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -14.160 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -102.831582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831582 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.264 local terms energy: -63.645725 where: bonds (distance) C4'-P energy: -8.746 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -11.003 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: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -89.019379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.019379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.019379 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.079 local terms energy: -59.591994 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -89.975309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.975309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.975309 (E_RNA) where: Base-Base interactions energy: -32.034 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.126 local terms energy: -57.815243 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -9.207 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -80.767652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.767652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.767652 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -33.058 Base-Backbone interact. energy: -0.088 local terms energy: -47.622085 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -9.190 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -4.111 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -86.884658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.884658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.884658 (E_RNA) where: Base-Base interactions energy: -29.099 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.257 local terms energy: -57.529017 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -81.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.268943 (E_RNA) where: Base-Base interactions energy: -23.826 where: short stacking energy: -23.124 Base-Backbone interact. energy: -0.242 local terms energy: -57.201013 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -6.326 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: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -72.891539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.891539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.891539 (E_RNA) where: Base-Base interactions energy: -26.013 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.129 local terms energy: -46.749656 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -121.290371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.290371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.290371 (E_RNA) where: Base-Base interactions energy: -47.685 where: short stacking energy: -46.490 Base-Backbone interact. energy: -0.071 local terms energy: -73.534442 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -11.715 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -124.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469095 (E_RNA) where: Base-Base interactions energy: -54.153 where: short stacking energy: -49.364 Base-Backbone interact. energy: -0.033 local terms energy: -70.283239 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -110.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235042 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.133 local terms energy: -66.669670 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -81.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.532470 (E_RNA) where: Base-Base interactions energy: -28.096 where: short stacking energy: -27.510 Base-Backbone interact. energy: -1.223 local terms energy: -52.212995 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: 2.816 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -99.644658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.644658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.644658 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -39.012 Base-Backbone interact. energy: -0.143 local terms energy: -60.490216 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -3.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -80.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.536563 (E_RNA) where: Base-Base interactions energy: -20.574 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.275 local terms energy: -59.687368 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -4.876 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: 434 Temperature: 1.200000 Total energy: -82.036545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.036545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.036545 (E_RNA) where: Base-Base interactions energy: -29.047 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.113 local terms energy: -52.876770 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -1.886 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -82.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.086443 (E_RNA) where: Base-Base interactions energy: -28.565 where: short stacking energy: -27.272 Base-Backbone interact. energy: -0.069 local terms energy: -53.453140 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -72.780604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.780604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.780604 (E_RNA) where: Base-Base interactions energy: -25.067 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.541 local terms energy: -47.173261 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -74.565624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.565624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.565624 (E_RNA) where: Base-Base interactions energy: -22.124 where: short stacking energy: -22.124 Base-Backbone interact. energy: -0.031 local terms energy: -52.410500 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: 2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -127.663393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.663393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.663393 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.214 local terms energy: -79.344967 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -17.751 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -116.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994212 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -44.825 Base-Backbone interact. energy: -0.034 local terms energy: -72.445143 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -112.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.061465 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.080 local terms energy: -67.659209 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -94.877976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.877976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.877976 (E_RNA) where: Base-Base interactions energy: -32.039 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.128 local terms energy: -62.710480 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -103.560390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.560390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.560390 (E_RNA) where: Base-Base interactions energy: -35.108 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.041 local terms energy: -68.411113 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -80.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.740937 (E_RNA) where: Base-Base interactions energy: -20.112 where: short stacking energy: -19.905 Base-Backbone interact. energy: -0.433 local terms energy: -60.195526 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -86.621465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.621465 (E_RNA) where: Base-Base interactions energy: -32.796 where: short stacking energy: -32.796 Base-Backbone interact. energy: -0.231 local terms energy: -53.594902 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -95.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.551816 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -39.787 Base-Backbone interact. energy: -0.140 local terms energy: -55.625200 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -73.412847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.412847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.412847 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -23.792 Base-Backbone interact. energy: 0.057 local terms energy: -46.460201 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -3.453 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -68.729092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.729092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.729092 (E_RNA) where: Base-Base interactions energy: -22.937 where: short stacking energy: -19.900 Base-Backbone interact. energy: -0.149 local terms energy: -45.643121 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -113.123045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.123045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.123045 (E_RNA) where: Base-Base interactions energy: -41.629 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.731 local terms energy: -70.762191 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -7.237 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -123.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.331881 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.004 local terms energy: -71.772895 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -10.058 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: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -105.864605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.864605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.864605 (E_RNA) where: Base-Base interactions energy: -37.124 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.178 local terms energy: -68.562397 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -8.514 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -96.221144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.221144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.221144 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.196 local terms energy: -65.291833 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -4.674 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: 436 Temperature: 1.100000 Total energy: -86.142248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142248 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -34.453 Base-Backbone interact. energy: -0.171 local terms energy: -49.081306 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -5.890 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: 436 Temperature: 1.150000 Total energy: -90.393032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.393032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.393032 (E_RNA) where: Base-Base interactions energy: -25.688 where: short stacking energy: -25.688 Base-Backbone interact. energy: -0.458 local terms energy: -64.247081 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -76.522267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.522267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.522267 (E_RNA) where: Base-Base interactions energy: -23.254 where: short stacking energy: -21.964 Base-Backbone interact. energy: -0.426 local terms energy: -52.841926 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -74.711875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.711875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.711875 (E_RNA) where: Base-Base interactions energy: -29.353 where: short stacking energy: -25.303 Base-Backbone interact. energy: -0.141 local terms energy: -45.218005 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -1.557 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -73.552925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.552925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.552925 (E_RNA) where: Base-Base interactions energy: -21.804 where: short stacking energy: -15.364 Base-Backbone interact. energy: -1.353 local terms energy: -50.395409 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -66.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.022026 (E_RNA) where: Base-Base interactions energy: -13.246 where: short stacking energy: -13.246 Base-Backbone interact. energy: -0.209 local terms energy: -52.566379 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: 0.126 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -125.808517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.808517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.808517 (E_RNA) where: Base-Base interactions energy: -49.615 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.065 local terms energy: -76.128174 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -116.056257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.056257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.056257 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -38.977 Base-Backbone interact. energy: -0.016 local terms energy: -77.063774 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -101.517716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.517716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.517716 (E_RNA) where: Base-Base interactions energy: -39.307 where: short stacking energy: -39.042 Base-Backbone interact. energy: -0.118 local terms energy: -62.092683 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -9.246 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -107.914213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.914213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.914213 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -38.196 Base-Backbone interact. energy: 1.787 local terms energy: -70.700651 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -92.670577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.670577 (E_RNA) where: Base-Base interactions energy: -26.887 where: short stacking energy: -25.361 Base-Backbone interact. energy: -0.390 local terms energy: -65.393885 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -88.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.199045 (E_RNA) where: Base-Base interactions energy: -29.524 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.163 local terms energy: -58.512382 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -78.907046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.907046 (E_RNA) where: Base-Base interactions energy: -18.864 where: short stacking energy: -18.407 Base-Backbone interact. energy: -0.522 local terms energy: -59.521220 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -77.491837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.491837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.491837 (E_RNA) where: Base-Base interactions energy: -21.719 where: short stacking energy: -21.719 Base-Backbone interact. energy: -0.042 local terms energy: -55.730602 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -0.660 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -78.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.842649 (E_RNA) where: Base-Base interactions energy: -27.406 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.132 local terms energy: -51.304343 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -0.975 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -69.503001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.503001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.503001 (E_RNA) where: Base-Base interactions energy: -19.018 where: short stacking energy: -18.011 Base-Backbone interact. energy: -0.425 local terms energy: -50.059777 where: bonds (distance) C4'-P energy: -6.293 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -119.916474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.916474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.916474 (E_RNA) where: Base-Base interactions energy: -44.483 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.004 local terms energy: -75.429772 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -12.523 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -110.437159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.437159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.437159 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.046 local terms energy: -65.975576 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.580 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -119.134045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.134045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.134045 (E_RNA) where: Base-Base interactions energy: -45.708 where: short stacking energy: -45.708 Base-Backbone interact. energy: -0.106 local terms energy: -73.320593 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -15.008 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -101.728322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728322 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -34.774 Base-Backbone interact. energy: -0.027 local terms energy: -66.568418 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -9.344 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: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -90.288565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.288565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.288565 (E_RNA) where: Base-Base interactions energy: -30.789 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.468 local terms energy: -59.031927 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -4.461 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: 438 Temperature: 1.150000 Total energy: -88.346926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.346926 (E_RNA) where: Base-Base interactions energy: -29.151 where: short stacking energy: -29.151 Base-Backbone interact. energy: 0.565 local terms energy: -59.760360 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -81.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.438931 (E_RNA) where: Base-Base interactions energy: -19.493 where: short stacking energy: -18.809 Base-Backbone interact. energy: -0.722 local terms energy: -61.224678 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -78.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.755401 (E_RNA) where: Base-Base interactions energy: -19.158 where: short stacking energy: -17.715 Base-Backbone interact. energy: -0.204 local terms energy: -59.393907 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -3.126 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -79.559318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.559318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.559318 (E_RNA) where: Base-Base interactions energy: -28.577 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.169 local terms energy: -50.812989 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -2.320 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -69.628721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.628721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.628721 (E_RNA) where: Base-Base interactions energy: -18.374 where: short stacking energy: -17.603 Base-Backbone interact. energy: 2.594 local terms energy: -53.848010 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -12.259 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -127.871397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.871397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.871397 (E_RNA) where: Base-Base interactions energy: -48.350 where: short stacking energy: -47.664 Base-Backbone interact. energy: -0.090 local terms energy: -79.431328 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.036 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -121.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.351275 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.053 local terms energy: -70.545313 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -13.818 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -104.615644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615644 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -41.731 Base-Backbone interact. energy: -0.139 local terms energy: -62.745802 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -101.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.528555 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.111 local terms energy: -63.325933 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -11.072 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -109.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.199512 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -41.819 Base-Backbone interact. energy: -0.073 local terms energy: -65.212236 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -94.828452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.828452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.828452 (E_RNA) where: Base-Base interactions energy: -34.654 where: short stacking energy: -34.654 Base-Backbone interact. energy: 0.386 local terms energy: -60.560465 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -87.566075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.566075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.566075 (E_RNA) where: Base-Base interactions energy: -26.958 where: short stacking energy: -22.122 Base-Backbone interact. energy: -0.142 local terms energy: -60.465456 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -79.493582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.493582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.493582 (E_RNA) where: Base-Base interactions energy: -28.180 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.035 local terms energy: -51.278348 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -2.144 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -84.536742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.536742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.536742 (E_RNA) where: Base-Base interactions energy: -33.969 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.207 local terms energy: -50.360382 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -66.820830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.820830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.820830 (E_RNA) where: Base-Base interactions energy: -15.648 where: short stacking energy: -15.648 Base-Backbone interact. energy: -0.270 local terms energy: -50.902939 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -117.491595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.491595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.491595 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.012 local terms energy: -65.136616 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -9.465 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: 440 Temperature: 0.950000 Total energy: -114.202199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202199 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.113 local terms energy: -67.470377 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -10.017 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -107.698961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698961 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -39.547 Base-Backbone interact. energy: -0.113 local terms energy: -68.039066 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -104.457088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457088 (E_RNA) where: Base-Base interactions energy: -45.737 where: short stacking energy: -43.949 Base-Backbone interact. energy: -0.089 local terms energy: -58.631398 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -4.485 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -97.168619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168619 (E_RNA) where: Base-Base interactions energy: -38.625 where: short stacking energy: -38.139 Base-Backbone interact. energy: -0.045 local terms energy: -58.498636 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -97.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420625 (E_RNA) where: Base-Base interactions energy: -32.195 where: short stacking energy: -32.195 Base-Backbone interact. energy: 1.051 local terms energy: -66.276278 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -81.122323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.122323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.122323 (E_RNA) where: Base-Base interactions energy: -29.990 where: short stacking energy: -29.494 Base-Backbone interact. energy: -0.139 local terms energy: -50.993227 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -3.698 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -79.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.976901 (E_RNA) where: Base-Base interactions energy: -20.351 where: short stacking energy: -20.329 Base-Backbone interact. energy: -0.080 local terms energy: -59.546041 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -72.829188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.829188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.829188 (E_RNA) where: Base-Base interactions energy: -23.473 where: short stacking energy: -23.473 Base-Backbone interact. energy: -0.233 local terms energy: -49.122638 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -68.372434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.372434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.372434 (E_RNA) where: Base-Base interactions energy: -11.314 where: short stacking energy: -8.790 Base-Backbone interact. energy: -0.761 local terms energy: -56.298102 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -127.061660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.061660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.061660 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -44.372 Base-Backbone interact. energy: -0.179 local terms energy: -82.510777 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -113.696214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.696214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.696214 (E_RNA) where: Base-Base interactions energy: -39.932 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.014 local terms energy: -73.750241 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -102.487007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.487007 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.142 local terms energy: -66.848649 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -96.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.318658 (E_RNA) where: Base-Base interactions energy: -31.500 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.185 local terms energy: -64.634106 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -12.538 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: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -98.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.724992 (E_RNA) where: Base-Base interactions energy: -36.393 where: short stacking energy: -34.872 Base-Backbone interact. energy: -0.072 local terms energy: -62.259592 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -6.214 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -98.828544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.828544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.828544 (E_RNA) where: Base-Base interactions energy: -28.660 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.016 local terms energy: -70.152331 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -9.560 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -81.647202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.647202 (E_RNA) where: Base-Base interactions energy: -27.154 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.202 local terms energy: -54.290911 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -77.034714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.034714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.034714 (E_RNA) where: Base-Base interactions energy: -28.698 where: short stacking energy: -28.698 Base-Backbone interact. energy: 0.250 local terms energy: -48.587134 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -76.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.463005 (E_RNA) where: Base-Base interactions energy: -27.067 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.245 local terms energy: -49.151018 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -4.113 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -72.246930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.246930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.246930 (E_RNA) where: Base-Base interactions energy: -15.200 where: short stacking energy: -16.323 Base-Backbone interact. energy: -0.323 local terms energy: -56.724610 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: 0.914 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -128.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.248637 (E_RNA) where: Base-Base interactions energy: -52.067 where: short stacking energy: -52.067 Base-Backbone interact. energy: -0.122 local terms energy: -76.059613 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -117.294400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294400 (E_RNA) where: Base-Base interactions energy: -46.792 where: short stacking energy: -46.792 Base-Backbone interact. energy: -0.199 local terms energy: -70.303209 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -10.455 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -98.312475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.312475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.312475 (E_RNA) where: Base-Base interactions energy: -35.501 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.528 local terms energy: -62.283420 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -99.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.771293 (E_RNA) where: Base-Base interactions energy: -35.222 where: short stacking energy: -35.222 Base-Backbone interact. energy: 0.919 local terms energy: -65.468526 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -95.948851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.948851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.948851 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -36.149 Base-Backbone interact. energy: -0.092 local terms energy: -58.421327 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -87.049311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.049311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.049311 (E_RNA) where: Base-Base interactions energy: -31.311 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.206 local terms energy: -55.532274 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -83.830064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.830064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.830064 (E_RNA) where: Base-Base interactions energy: -28.083 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.054 local terms energy: -55.692876 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -0.144 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -72.966873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.966873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.966873 (E_RNA) where: Base-Base interactions energy: -18.686 where: short stacking energy: -18.686 Base-Backbone interact. energy: -0.410 local terms energy: -53.870297 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 0.075 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: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -71.769785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.769785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.769785 (E_RNA) where: Base-Base interactions energy: -20.036 where: short stacking energy: -20.036 Base-Backbone interact. energy: -0.121 local terms energy: -51.612835 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.465 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: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -73.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.570724 (E_RNA) where: Base-Base interactions energy: -18.827 where: short stacking energy: -18.827 Base-Backbone interact. energy: -1.519 local terms energy: -53.224943 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -129.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.631623 (E_RNA) where: Base-Base interactions energy: -52.669 where: short stacking energy: -52.669 Base-Backbone interact. energy: -0.060 local terms energy: -76.902313 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -129.724976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.724976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.724976 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.679 local terms energy: -74.485211 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -13.271 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -104.949123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.949123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949123 (E_RNA) where: Base-Base interactions energy: -46.254 where: short stacking energy: -46.254 Base-Backbone interact. energy: -0.089 local terms energy: -58.606022 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -6.742 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: 443 Temperature: 1.050000 Total energy: -108.177810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177810 (E_RNA) where: Base-Base interactions energy: -39.871 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.183 local terms energy: -68.123262 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -92.443790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.443790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.443790 (E_RNA) where: Base-Base interactions energy: -34.995 where: short stacking energy: -34.995 Base-Backbone interact. energy: 0.120 local terms energy: -57.568719 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -12.201 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -89.751679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.751679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.751679 (E_RNA) where: Base-Base interactions energy: -26.670 where: short stacking energy: -27.552 Base-Backbone interact. energy: -0.214 local terms energy: -62.867539 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -80.006547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.006547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.006547 (E_RNA) where: Base-Base interactions energy: -27.071 where: short stacking energy: -26.824 Base-Backbone interact. energy: -0.084 local terms energy: -52.850709 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: 1.184 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -77.075109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.075109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.075109 (E_RNA) where: Base-Base interactions energy: -16.902 where: short stacking energy: -16.902 Base-Backbone interact. energy: -0.181 local terms energy: -59.992314 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -76.799884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.799884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.799884 (E_RNA) where: Base-Base interactions energy: -20.147 where: short stacking energy: -20.759 Base-Backbone interact. energy: -0.133 local terms energy: -56.520043 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -2.795 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -67.877345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.877345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.877345 (E_RNA) where: Base-Base interactions energy: -22.186 where: short stacking energy: -22.186 Base-Backbone interact. energy: -1.139 local terms energy: -44.551914 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -132.701018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.701018 (E_RNA) where: Base-Base interactions energy: -55.750 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.040 local terms energy: -76.911585 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.008 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -111.232566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.232566 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.018 local terms energy: -72.806468 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -106.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763885 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -38.666 Base-Backbone interact. energy: -0.433 local terms energy: -63.529829 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -90.816064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.816064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.816064 (E_RNA) where: Base-Base interactions energy: -30.842 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.161 local terms energy: -59.813770 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -88.062894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.062894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.062894 (E_RNA) where: Base-Base interactions energy: -30.784 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.706 local terms energy: -56.572985 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -0.970 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -91.788282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.788282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.788282 (E_RNA) where: Base-Base interactions energy: -28.456 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.214 local terms energy: -63.118454 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -83.947704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.947704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.947704 (E_RNA) where: Base-Base interactions energy: -23.843 where: short stacking energy: -20.976 Base-Backbone interact. energy: -0.020 local terms energy: -60.084599 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -79.553141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.553141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.553141 (E_RNA) where: Base-Base interactions energy: -26.382 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.107 local terms energy: -53.064991 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -75.502588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.502588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.502588 (E_RNA) where: Base-Base interactions energy: -21.912 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.360 local terms energy: -53.230568 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -76.371878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.371878 (E_RNA) where: Base-Base interactions energy: -22.642 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.017 local terms energy: -53.713844 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -4.711 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: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -138.067704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.067704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.067704 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.016 local terms energy: -79.050838 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -109.312386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.312386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.312386 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.027 local terms energy: -69.199202 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -12.364 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -115.727044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.727044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.727044 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.010 local terms energy: -70.786655 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -102.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.457102 (E_RNA) where: Base-Base interactions energy: -33.830 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.041 local terms energy: -68.586056 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -88.804092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.804092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.804092 (E_RNA) where: Base-Base interactions energy: -25.050 where: short stacking energy: -26.171 Base-Backbone interact. energy: -0.291 local terms energy: -63.462861 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -81.304679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.304679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.304679 (E_RNA) where: Base-Base interactions energy: -24.803 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.122 local terms energy: -56.380584 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -83.765104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.765104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.765104 (E_RNA) where: Base-Base interactions energy: -24.821 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.046 local terms energy: -58.898686 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -81.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.729441 (E_RNA) where: Base-Base interactions energy: -23.854 where: short stacking energy: -23.854 Base-Backbone interact. energy: -0.249 local terms energy: -57.625963 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -4.809 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -72.407412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.407412 (E_RNA) where: Base-Base interactions energy: -17.662 where: short stacking energy: -17.588 Base-Backbone interact. energy: -0.055 local terms energy: -54.690308 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -65.197090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.197090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.197090 (E_RNA) where: Base-Base interactions energy: -10.863 where: short stacking energy: -10.863 Base-Backbone interact. energy: -0.139 local terms energy: -54.194341 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -129.995436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.995436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.995436 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.065 local terms energy: -81.212112 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -142.495412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.495412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.495412 (E_RNA) where: Base-Base interactions energy: -65.930 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.306 local terms energy: -76.259562 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.257 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -105.804132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.804132 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.097 local terms energy: -64.941515 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.767 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -97.531743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.531743 (E_RNA) where: Base-Base interactions energy: -33.583 where: short stacking energy: -33.583 Base-Backbone interact. energy: 0.215 local terms energy: -64.164236 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -7.250 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: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -92.774033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.774033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.774033 (E_RNA) where: Base-Base interactions energy: -27.820 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.116 local terms energy: -64.837475 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -12.532 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -90.553988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.553988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.553988 (E_RNA) where: Base-Base interactions energy: -37.500 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.112 local terms energy: -52.941246 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -5.226 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -83.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.308786 (E_RNA) where: Base-Base interactions energy: -27.632 where: short stacking energy: -26.574 Base-Backbone interact. energy: -0.065 local terms energy: -55.611372 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -79.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.370282 (E_RNA) where: Base-Base interactions energy: -26.212 where: short stacking energy: -26.098 Base-Backbone interact. energy: -1.394 local terms energy: -51.764671 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -0.728 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: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -73.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.485595 (E_RNA) where: Base-Base interactions energy: -16.301 where: short stacking energy: -14.546 Base-Backbone interact. energy: -0.911 local terms energy: -56.273379 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -78.227192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.227192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.227192 (E_RNA) where: Base-Base interactions energy: -23.825 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.632 local terms energy: -53.769763 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -125.152074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.152074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.152074 (E_RNA) where: Base-Base interactions energy: -50.961 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.229 local terms energy: -73.961752 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -12.649 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: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -105.607837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.607837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.607837 (E_RNA) where: Base-Base interactions energy: -33.652 where: short stacking energy: -33.648 Base-Backbone interact. energy: 0.063 local terms energy: -72.019383 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -114.250089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.250089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.250089 (E_RNA) where: Base-Base interactions energy: -39.975 where: short stacking energy: -40.254 Base-Backbone interact. energy: 0.322 local terms energy: -74.597855 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -88.178482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.178482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.178482 (E_RNA) where: Base-Base interactions energy: -32.739 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.145 local terms energy: -55.294725 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -90.042540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.042540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.042540 (E_RNA) where: Base-Base interactions energy: -33.070 where: short stacking energy: -33.070 Base-Backbone interact. energy: 0.178 local terms energy: -57.150491 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -90.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.306729 (E_RNA) where: Base-Base interactions energy: -33.017 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.122 local terms energy: -57.168383 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -5.578 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -76.733102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.733102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.733102 (E_RNA) where: Base-Base interactions energy: -24.067 where: short stacking energy: -23.299 Base-Backbone interact. energy: -0.604 local terms energy: -52.062521 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -82.146611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.146611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.146611 (E_RNA) where: Base-Base interactions energy: -31.869 where: short stacking energy: -31.804 Base-Backbone interact. energy: -0.235 local terms energy: -50.042602 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -8.940 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -80.575925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.575925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.575925 (E_RNA) where: Base-Base interactions energy: -28.077 where: short stacking energy: -28.077 Base-Backbone interact. energy: -0.094 local terms energy: -52.405393 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -4.572 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: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -71.254299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.254299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.254299 (E_RNA) where: Base-Base interactions energy: -20.652 where: short stacking energy: -20.652 Base-Backbone interact. energy: 1.137 local terms energy: -51.740221 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -127.278015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.278015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.278015 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -48.557 Base-Backbone interact. energy: -0.003 local terms energy: -78.718504 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -13.329 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: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -108.338443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.338443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.338443 (E_RNA) where: Base-Base interactions energy: -46.158 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.366 local terms energy: -61.814357 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -10.805 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -109.349926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.349926 (E_RNA) where: Base-Base interactions energy: -38.528 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.084 local terms energy: -70.738326 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -103.463321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.463321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463321 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.988 local terms energy: -56.945623 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -95.794639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.794639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.794639 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.563 local terms energy: -57.982295 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -89.218700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.218700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.218700 (E_RNA) where: Base-Base interactions energy: -28.339 where: short stacking energy: -28.631 Base-Backbone interact. energy: -0.075 local terms energy: -60.804103 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -4.147 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -89.181095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.181095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.181095 (E_RNA) where: Base-Base interactions energy: -29.372 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.073 local terms energy: -59.736539 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -0.969 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: 448 Temperature: 1.250000 Total energy: -85.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441154 (E_RNA) where: Base-Base interactions energy: -34.652 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.188 local terms energy: -50.601270 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -73.155386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.155386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.155386 (E_RNA) where: Base-Base interactions energy: -28.451 where: short stacking energy: -28.451 Base-Backbone interact. energy: -0.033 local terms energy: -44.670913 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -2.804 tors. eta vs tors. theta energy: 0.779 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -68.136059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.136059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.136059 (E_RNA) where: Base-Base interactions energy: -15.380 where: short stacking energy: -15.300 Base-Backbone interact. energy: -0.093 local terms energy: -52.663425 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -2.512 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -126.597818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.597818 (E_RNA) where: Base-Base interactions energy: -53.609 where: short stacking energy: -51.321 Base-Backbone interact. energy: -0.029 local terms energy: -72.959806 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -11.692 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: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -111.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.967095 (E_RNA) where: Base-Base interactions energy: -42.143 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.121 local terms energy: -69.703289 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -9.836 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: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -96.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.825561 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.511 local terms energy: -60.293669 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -105.143946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.143946 (E_RNA) where: Base-Base interactions energy: -42.059 where: short stacking energy: -40.395 Base-Backbone interact. energy: -0.197 local terms energy: -62.887741 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -102.660745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.660745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.660745 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -29.443 Base-Backbone interact. energy: -2.032 local terms energy: -58.124983 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -2.297 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -84.508343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.508343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.508343 (E_RNA) where: Base-Base interactions energy: -24.310 where: short stacking energy: -24.310 Base-Backbone interact. energy: -0.125 local terms energy: -60.072993 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -87.353510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.353510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.353510 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.245 local terms energy: -54.734432 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -86.492052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.492052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.492052 (E_RNA) where: Base-Base interactions energy: -26.980 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.123 local terms energy: -59.388786 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -72.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.678765 (E_RNA) where: Base-Base interactions energy: -21.908 where: short stacking energy: -21.908 Base-Backbone interact. energy: 0.622 local terms energy: -51.392394 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -1.193 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -69.656571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.656571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.656571 (E_RNA) where: Base-Base interactions energy: -28.190 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.288 local terms energy: -41.179386 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -0.880 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -120.818402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.818402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.818402 (E_RNA) where: Base-Base interactions energy: -48.074 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.066 local terms energy: -72.679384 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -13.678 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -120.207833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.207833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.207833 (E_RNA) where: Base-Base interactions energy: -45.742 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.104 local terms energy: -74.362636 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -10.839 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: 450 Temperature: 1.000000 Total energy: -101.063449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.063449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.063449 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.015 local terms energy: -61.008241 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -10.686 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -9.065 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -101.997027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.997027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.997027 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -33.581 Base-Backbone interact. energy: 0.581 local terms energy: -68.996593 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -93.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.865023 (E_RNA) where: Base-Base interactions energy: -35.601 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.048 local terms energy: -58.215270 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -9.131 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -86.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.014611 (E_RNA) where: Base-Base interactions energy: -27.844 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.135 local terms energy: -58.035241 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -4.255 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: 450 Temperature: 1.200000 Total energy: -92.534851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.534851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.534851 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.251 local terms energy: -58.053307 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -11.400 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: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -77.138269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.138269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.138269 (E_RNA) where: Base-Base interactions energy: -22.779 where: short stacking energy: -24.486 Base-Backbone interact. energy: 0.495 local terms energy: -54.854289 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -1.610 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -76.065178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.065178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.065178 (E_RNA) where: Base-Base interactions energy: -17.467 where: short stacking energy: -16.746 Base-Backbone interact. energy: -0.265 local terms energy: -58.332976 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: 2.738 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -77.633457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.633457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.633457 (E_RNA) where: Base-Base interactions energy: -19.828 where: short stacking energy: -19.828 Base-Backbone interact. energy: -0.347 local terms energy: -57.458540 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 0.600 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -121.847902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.847902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.847902 (E_RNA) where: Base-Base interactions energy: -49.184 where: short stacking energy: -49.184 Base-Backbone interact. energy: -0.013 local terms energy: -72.651120 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -12.217 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -110.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.750664 (E_RNA) where: Base-Base interactions energy: -43.956 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.091 local terms energy: -66.703287 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -116.548569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.548569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.548569 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.005 local terms energy: -74.156487 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -97.534900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.534900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.534900 (E_RNA) where: Base-Base interactions energy: -32.066 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.208 local terms energy: -65.260159 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -8.147 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -92.259086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.259086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.259086 (E_RNA) where: Base-Base interactions energy: -27.728 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.038 local terms energy: -64.493728 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -87.503543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.503543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.503543 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.044 local terms energy: -54.086222 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -3.970 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -86.244923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.244923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.244923 (E_RNA) where: Base-Base interactions energy: -24.491 where: short stacking energy: -24.491 Base-Backbone interact. energy: -0.079 local terms energy: -61.675210 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -80.355060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.355060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.355060 (E_RNA) where: Base-Base interactions energy: -23.912 where: short stacking energy: -23.912 Base-Backbone interact. energy: -0.206 local terms energy: -56.237027 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -85.514307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.514307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.514307 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -29.121 Base-Backbone interact. energy: 1.294 local terms energy: -54.495685 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -3.548 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -67.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.006798 (E_RNA) where: Base-Base interactions energy: -20.543 where: short stacking energy: -20.719 Base-Backbone interact. energy: -0.226 local terms energy: -46.237156 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: 1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -106.768005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.768005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.768005 (E_RNA) where: Base-Base interactions energy: -46.273 where: short stacking energy: -46.273 Base-Backbone interact. energy: -0.065 local terms energy: -60.429581 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -113.649320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.649320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.649320 (E_RNA) where: Base-Base interactions energy: -41.230 where: short stacking energy: -41.230 Base-Backbone interact. energy: -0.784 local terms energy: -71.635629 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -116.703553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.703553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.703553 (E_RNA) where: Base-Base interactions energy: -49.528 where: short stacking energy: -49.528 Base-Backbone interact. energy: -0.296 local terms energy: -66.880105 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -104.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.380140 (E_RNA) where: Base-Base interactions energy: -31.822 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.004 local terms energy: -72.553964 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.376 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -100.035429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.035429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.035429 (E_RNA) where: Base-Base interactions energy: -32.484 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.076 local terms energy: -67.475756 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -89.100213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.100213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.100213 (E_RNA) where: Base-Base interactions energy: -36.954 where: short stacking energy: -36.954 Base-Backbone interact. energy: -0.051 local terms energy: -52.095344 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -76.786680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.786680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.786680 (E_RNA) where: Base-Base interactions energy: -15.699 where: short stacking energy: -15.699 Base-Backbone interact. energy: -0.022 local terms energy: -61.065766 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -1.120 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -85.809403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.809403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.809403 (E_RNA) where: Base-Base interactions energy: -35.729 where: short stacking energy: -34.732 Base-Backbone interact. energy: -1.351 local terms energy: -48.729940 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -74.294837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.294837 (E_RNA) where: Base-Base interactions energy: -20.652 where: short stacking energy: -19.423 Base-Backbone interact. energy: -0.094 local terms energy: -53.548759 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -6.001 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -68.615424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.615424 (E_RNA) where: Base-Base interactions energy: -17.720 where: short stacking energy: -17.572 Base-Backbone interact. energy: 0.471 local terms energy: -51.365950 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -128.274786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.274786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.274786 (E_RNA) where: Base-Base interactions energy: -56.345 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.114 local terms energy: -71.815272 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.093 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -115.483173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.483173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.483173 (E_RNA) where: Base-Base interactions energy: -43.387 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.104 local terms energy: -71.993003 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -112.824503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.824503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.824503 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -42.655 Base-Backbone interact. energy: -0.006 local terms energy: -70.164338 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -105.808982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.808982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.808982 (E_RNA) where: Base-Base interactions energy: -42.550 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.846 local terms energy: -62.413850 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -101.568806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.568806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.568806 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.022 local terms energy: -61.932902 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -87.499964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.499964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.499964 (E_RNA) where: Base-Base interactions energy: -26.886 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.034 local terms energy: -60.580259 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -87.874871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.874871 (E_RNA) where: Base-Base interactions energy: -22.495 where: short stacking energy: -22.495 Base-Backbone interact. energy: -0.159 local terms energy: -65.221360 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -87.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.650376 (E_RNA) where: Base-Base interactions energy: -20.105 where: short stacking energy: -20.105 Base-Backbone interact. energy: -0.091 local terms energy: -67.453858 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -68.124893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.124893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.124893 (E_RNA) where: Base-Base interactions energy: -24.208 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.119 local terms energy: -43.798288 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: 0.072 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -73.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.140618 (E_RNA) where: Base-Base interactions energy: -12.356 where: short stacking energy: -12.356 Base-Backbone interact. energy: -0.803 local terms energy: -59.982026 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -3.016 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -125.077297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.077297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.077297 (E_RNA) where: Base-Base interactions energy: -58.306 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.208 local terms energy: -66.562938 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -13.250 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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -115.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.687934 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -38.627 Base-Backbone interact. energy: 0.137 local terms energy: -77.198191 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -8.534 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: 454 Temperature: 1.000000 Total energy: -114.102799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.102799 (E_RNA) where: Base-Base interactions energy: -36.274 where: short stacking energy: -37.036 Base-Backbone interact. energy: -0.231 local terms energy: -77.598447 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -14.437 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -101.659814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659814 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.272 local terms energy: -69.417509 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -4.965 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -91.137096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.137096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137096 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.183 local terms energy: -52.747456 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -98.288283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.288283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.288283 (E_RNA) where: Base-Base interactions energy: -33.211 where: short stacking energy: -32.528 Base-Backbone interact. energy: -0.044 local terms energy: -65.032754 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -95.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669379 (E_RNA) where: Base-Base interactions energy: -34.472 where: short stacking energy: -34.472 Base-Backbone interact. energy: 0.431 local terms energy: -61.629307 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -7.501 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -95.980465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.980465 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.262 local terms energy: -59.589559 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -75.162476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.162476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.162476 (E_RNA) where: Base-Base interactions energy: -26.827 where: short stacking energy: -26.899 Base-Backbone interact. energy: 1.271 local terms energy: -49.607183 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -68.646148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.646148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.646148 (E_RNA) where: Base-Base interactions energy: -15.831 where: short stacking energy: -15.719 Base-Backbone interact. energy: -0.211 local terms energy: -52.603553 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -5.263 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: 455 Temperature: 0.900000 Total energy: -111.946801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.946801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.946801 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -43.541 Base-Backbone interact. energy: 0.003 local terms energy: -68.409493 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -11.126 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: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -114.757054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.757054 (E_RNA) where: Base-Base interactions energy: -44.607 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.001 local terms energy: -70.148461 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -104.493002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.493002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.493002 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.430 local terms energy: -69.107023 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -108.588055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.588055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.588055 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.167 local terms energy: -68.532792 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -8.082 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -87.841621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.841621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.841621 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.298 local terms energy: -56.476152 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -4.487 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -95.243589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.243589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243589 (E_RNA) where: Base-Base interactions energy: -39.361 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.429 local terms energy: -55.453852 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -81.094834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.094834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.094834 (E_RNA) where: Base-Base interactions energy: -24.443 where: short stacking energy: -24.118 Base-Backbone interact. energy: -1.021 local terms energy: -55.631279 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -2.212 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -72.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.027466 (E_RNA) where: Base-Base interactions energy: -18.906 where: short stacking energy: -18.906 Base-Backbone interact. energy: 3.922 local terms energy: -57.043570 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -10.306 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -75.031283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.031283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.031283 (E_RNA) where: Base-Base interactions energy: -27.180 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.188 local terms energy: -47.663949 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -74.745811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.745811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.745811 (E_RNA) where: Base-Base interactions energy: -19.753 where: short stacking energy: -19.753 Base-Backbone interact. energy: -0.022 local terms energy: -54.970555 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -127.212917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.212917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.212917 (E_RNA) where: Base-Base interactions energy: -49.120 where: short stacking energy: -49.120 Base-Backbone interact. energy: -0.015 local terms energy: -78.078841 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -15.910 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: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -117.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.581207 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -46.708 Base-Backbone interact. energy: -0.095 local terms energy: -70.778131 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -105.656135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.656135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.656135 (E_RNA) where: Base-Base interactions energy: -41.341 where: short stacking energy: -41.341 Base-Backbone interact. energy: -0.264 local terms energy: -64.051154 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -95.117687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.117687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.117687 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -35.382 Base-Backbone interact. energy: 0.277 local terms energy: -60.335870 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -92.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.359328 (E_RNA) where: Base-Base interactions energy: -27.571 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.301 local terms energy: -64.487323 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -3.674 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -89.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.631770 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -32.656 Base-Backbone interact. energy: 0.423 local terms energy: -57.531688 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -84.188661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.188661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.188661 (E_RNA) where: Base-Base interactions energy: -23.486 where: short stacking energy: -23.486 Base-Backbone interact. energy: -0.017 local terms energy: -60.685320 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -3.221 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -84.021340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.021340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.021340 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.956 local terms energy: -54.852393 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -82.075197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.075197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.075197 (E_RNA) where: Base-Base interactions energy: -18.601 where: short stacking energy: -14.167 Base-Backbone interact. energy: -0.088 local terms energy: -63.385761 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -70.730799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.730799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.730799 (E_RNA) where: Base-Base interactions energy: -15.607 where: short stacking energy: -16.307 Base-Backbone interact. energy: 1.127 local terms energy: -56.251136 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 3.400 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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -113.543930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.543930 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -48.170 Base-Backbone interact. energy: -0.014 local terms energy: -65.360236 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -13.355 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -120.621177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.621177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.621177 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.042 local terms energy: -72.865031 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -115.638362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.638362 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -48.951 Base-Backbone interact. energy: 0.150 local terms energy: -66.836897 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -7.399 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -100.438845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.438845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438845 (E_RNA) where: Base-Base interactions energy: -37.057 where: short stacking energy: -37.057 Base-Backbone interact. energy: 0.852 local terms energy: -64.234237 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -96.844730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.844730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.844730 (E_RNA) where: Base-Base interactions energy: -27.601 where: short stacking energy: -27.601 Base-Backbone interact. energy: -0.157 local terms energy: -69.086865 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -8.753 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: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -80.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.728978 (E_RNA) where: Base-Base interactions energy: -31.014 where: short stacking energy: -31.014 Base-Backbone interact. energy: -1.070 local terms energy: -48.645208 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -1.420 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: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -82.581027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.581027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.581027 (E_RNA) where: Base-Base interactions energy: -17.743 where: short stacking energy: -17.743 Base-Backbone interact. energy: -0.098 local terms energy: -64.740313 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -2.666 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -78.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.680900 (E_RNA) where: Base-Base interactions energy: -20.299 where: short stacking energy: -19.056 Base-Backbone interact. energy: -0.131 local terms energy: -58.250971 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -4.128 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -82.891380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.891380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.891380 (E_RNA) where: Base-Base interactions energy: -24.480 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.249 local terms energy: -58.161756 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -75.357896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.357896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.357896 (E_RNA) where: Base-Base interactions energy: -25.869 where: short stacking energy: -24.743 Base-Backbone interact. energy: -0.128 local terms energy: -49.360055 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -120.779069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.779069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.779069 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.225 local terms energy: -71.865366 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -116.733657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733657 (E_RNA) where: Base-Base interactions energy: -48.732 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.045 local terms energy: -67.956859 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -11.870 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -108.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.075512 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -38.514 Base-Backbone interact. energy: 1.213 local terms energy: -70.774352 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -122.077770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077770 (E_RNA) where: Base-Base interactions energy: -46.516 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.000 local terms energy: -75.561807 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -17.241 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: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -100.025127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.025127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.025127 (E_RNA) where: Base-Base interactions energy: -36.361 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.023 local terms energy: -63.641172 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -7.753 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -97.437404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.437404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.437404 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -37.613 Base-Backbone interact. energy: -1.068 local terms energy: -58.756697 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -9.858 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -78.446428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.446428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.446428 (E_RNA) where: Base-Base interactions energy: -21.768 where: short stacking energy: -21.768 Base-Backbone interact. energy: -0.363 local terms energy: -56.314680 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -1.790 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -84.087785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.087785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.087785 (E_RNA) where: Base-Base interactions energy: -21.638 where: short stacking energy: -21.638 Base-Backbone interact. energy: -0.383 local terms energy: -62.066703 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.722 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -77.129579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.129579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.129579 (E_RNA) where: Base-Base interactions energy: -19.215 where: short stacking energy: -19.799 Base-Backbone interact. energy: -0.194 local terms energy: -57.721208 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -67.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.084849 (E_RNA) where: Base-Base interactions energy: -30.298 where: short stacking energy: -30.298 Base-Backbone interact. energy: 1.900 local terms energy: -38.687439 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -130.583424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.583424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.583424 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -50.470 Base-Backbone interact. energy: -0.291 local terms energy: -79.822976 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -110.156767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.156767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.156767 (E_RNA) where: Base-Base interactions energy: -44.813 where: short stacking energy: -44.910 Base-Backbone interact. energy: -0.022 local terms energy: -65.321317 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -112.235836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.235836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.235836 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -43.724 Base-Backbone interact. energy: -0.005 local terms energy: -68.507023 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -101.580313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.580313 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.008 local terms energy: -57.078758 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -100.853950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.853950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.853950 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.089 local terms energy: -62.217245 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -76.092655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.092655 (E_RNA) where: Base-Base interactions energy: -21.721 where: short stacking energy: -20.183 Base-Backbone interact. energy: -0.006 local terms energy: -54.365803 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -2.376 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -78.560460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.560460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.560460 (E_RNA) where: Base-Base interactions energy: -21.577 where: short stacking energy: -20.289 Base-Backbone interact. energy: -0.408 local terms energy: -56.575764 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -79.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.651898 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -28.793 Base-Backbone interact. energy: 0.077 local terms energy: -50.935689 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -4.278 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -70.916981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.916981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.916981 (E_RNA) where: Base-Base interactions energy: -26.048 where: short stacking energy: -21.812 Base-Backbone interact. energy: 0.233 local terms energy: -45.102136 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -70.816336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.816336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.816336 (E_RNA) where: Base-Base interactions energy: -10.517 where: short stacking energy: -10.277 Base-Backbone interact. energy: -0.170 local terms energy: -60.129546 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -4.318 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -124.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.874268 (E_RNA) where: Base-Base interactions energy: -51.553 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.001 local terms energy: -73.320615 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -117.691745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.691745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.691745 (E_RNA) where: Base-Base interactions energy: -51.861 where: short stacking energy: -51.717 Base-Backbone interact. energy: -0.058 local terms energy: -65.772517 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -95.525746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525746 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -33.554 Base-Backbone interact. energy: -1.073 local terms energy: -60.898792 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -101.415998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.415998 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -30.093 Base-Backbone interact. energy: 0.879 local terms energy: -70.720417 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -83.884825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.884825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.884825 (E_RNA) where: Base-Base interactions energy: -26.221 where: short stacking energy: -25.299 Base-Backbone interact. energy: 0.671 local terms energy: -58.334804 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -4.012 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -85.082814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.082814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.082814 (E_RNA) where: Base-Base interactions energy: -24.289 where: short stacking energy: -24.289 Base-Backbone interact. energy: 0.062 local terms energy: -60.856060 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -7.627 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -89.166462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.166462 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.153 local terms energy: -56.428316 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -80.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.038558 (E_RNA) where: Base-Base interactions energy: -27.483 where: short stacking energy: -26.625 Base-Backbone interact. energy: 1.390 local terms energy: -53.946054 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -5.605 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -75.191104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.191104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.191104 (E_RNA) where: Base-Base interactions energy: -21.249 where: short stacking energy: -21.249 Base-Backbone interact. energy: 0.931 local terms energy: -54.873417 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -3.542 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -71.262164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.262164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.262164 (E_RNA) where: Base-Base interactions energy: -25.548 where: short stacking energy: -19.043 Base-Backbone interact. energy: -0.512 local terms energy: -45.201377 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: 1.392 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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -122.366421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.366421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.366421 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -49.163 Base-Backbone interact. energy: -0.001 local terms energy: -72.193561 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -119.545708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.545708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.545708 (E_RNA) where: Base-Base interactions energy: -52.944 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.250 local terms energy: -66.351664 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -15.132 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -100.338900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338900 (E_RNA) where: Base-Base interactions energy: -31.401 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.016 local terms energy: -68.920969 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -105.983805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.983805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.983805 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -38.573 Base-Backbone interact. energy: -0.053 local terms energy: -67.357462 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -11.291 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -90.282745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.282745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.282745 (E_RNA) where: Base-Base interactions energy: -30.312 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.009 local terms energy: -59.961584 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -102.862635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.862635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862635 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.154 local terms energy: -67.167686 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -84.062197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.062197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.062197 (E_RNA) where: Base-Base interactions energy: -28.872 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.190 local terms energy: -55.000080 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -75.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.742286 (E_RNA) where: Base-Base interactions energy: -23.854 where: short stacking energy: -23.854 Base-Backbone interact. energy: -0.117 local terms energy: -51.771888 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -74.362213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.362213 (E_RNA) where: Base-Base interactions energy: -19.651 where: short stacking energy: -19.651 Base-Backbone interact. energy: 0.817 local terms energy: -55.528307 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -74.334552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.334552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.334552 (E_RNA) where: Base-Base interactions energy: -26.971 where: short stacking energy: -26.735 Base-Backbone interact. energy: -0.123 local terms energy: -47.241383 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -133.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.067586 (E_RNA) where: Base-Base interactions energy: -57.351 where: short stacking energy: -57.351 Base-Backbone interact. energy: -0.003 local terms energy: -75.714174 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -122.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.905988 (E_RNA) where: Base-Base interactions energy: -49.938 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.052 local terms energy: -72.915481 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -8.854 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -112.707171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.707171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.707171 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -45.244 Base-Backbone interact. energy: -0.429 local terms energy: -68.662643 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -103.854175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854175 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.068 local terms energy: -62.961095 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.291 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -94.133262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.133262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133262 (E_RNA) where: Base-Base interactions energy: -32.523 where: short stacking energy: -32.523 Base-Backbone interact. energy: 0.096 local terms energy: -61.706164 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -87.774625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.774625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.774625 (E_RNA) where: Base-Base interactions energy: -26.919 where: short stacking energy: -26.919 Base-Backbone interact. energy: -0.284 local terms energy: -60.571106 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -6.077 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -81.046218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.046218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.046218 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -32.701 Base-Backbone interact. energy: -0.095 local terms energy: -48.419560 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -5.177 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -78.159802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.159802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.159802 (E_RNA) where: Base-Base interactions energy: -27.021 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.265 local terms energy: -50.873538 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: 0.077 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -83.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.730853 (E_RNA) where: Base-Base interactions energy: -28.816 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.107 local terms energy: -54.808076 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -5.719 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -75.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.162122 (E_RNA) where: Base-Base interactions energy: -24.021 where: short stacking energy: -24.021 Base-Backbone interact. energy: -0.041 local terms energy: -51.099868 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -132.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.120953 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -56.069 Base-Backbone interact. energy: -0.240 local terms energy: -74.534284 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -12.870 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -112.734418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734418 (E_RNA) where: Base-Base interactions energy: -41.133 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.162 local terms energy: -71.439139 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -99.171354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171354 (E_RNA) where: Base-Base interactions energy: -37.410 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.003 local terms energy: -61.757399 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -9.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -101.098312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.098312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.098312 (E_RNA) where: Base-Base interactions energy: -37.113 where: short stacking energy: -35.665 Base-Backbone interact. energy: -0.026 local terms energy: -63.959005 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -94.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.811807 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.047 local terms energy: -61.429682 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -92.261828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.261828 (E_RNA) where: Base-Base interactions energy: -23.224 where: short stacking energy: -23.389 Base-Backbone interact. energy: -0.063 local terms energy: -68.975205 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -84.838632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.838632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.838632 (E_RNA) where: Base-Base interactions energy: -26.172 where: short stacking energy: -24.031 Base-Backbone interact. energy: -0.034 local terms energy: -58.632162 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -6.622 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -83.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.212759 (E_RNA) where: Base-Base interactions energy: -28.672 where: short stacking energy: -28.672 Base-Backbone interact. energy: -0.075 local terms energy: -54.466300 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -8.728 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -68.139723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.139723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.139723 (E_RNA) where: Base-Base interactions energy: -14.090 where: short stacking energy: -14.590 Base-Backbone interact. energy: -0.483 local terms energy: -53.566168 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -77.578270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.578270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.578270 (E_RNA) where: Base-Base interactions energy: -20.315 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.055 local terms energy: -57.208549 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -120.519696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.519696 (E_RNA) where: Base-Base interactions energy: -48.921 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.197 local terms energy: -71.401573 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -118.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657044 (E_RNA) where: Base-Base interactions energy: -41.944 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.171 local terms energy: -76.541257 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -12.151 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -108.846404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.846404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.846404 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.111 local terms energy: -66.096228 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -122.912677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.912677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.912677 (E_RNA) where: Base-Base interactions energy: -47.651 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.085 local terms energy: -75.176906 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -88.689110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.689110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.689110 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -28.178 Base-Backbone interact. energy: 0.148 local terms energy: -60.371466 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -0.802 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -92.075109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.075109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.075109 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -28.723 Base-Backbone interact. energy: 0.789 local terms energy: -64.324652 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -83.284859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.284859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.284859 (E_RNA) where: Base-Base interactions energy: -26.111 where: short stacking energy: -26.111 Base-Backbone interact. energy: -0.015 local terms energy: -57.159022 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -90.459796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.459796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.459796 (E_RNA) where: Base-Base interactions energy: -26.034 where: short stacking energy: -26.034 Base-Backbone interact. energy: 0.084 local terms energy: -64.509840 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -4.351 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -78.177500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.177500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.177500 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -32.970 Base-Backbone interact. energy: -0.156 local terms energy: -45.052025 where: bonds (distance) C4'-P energy: -5.127 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -0.035 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -71.483164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.483164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.483164 (E_RNA) where: Base-Base interactions energy: -19.471 where: short stacking energy: -19.009 Base-Backbone interact. energy: 0.120 local terms energy: -52.131787 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -129.509291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.509291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.509291 (E_RNA) where: Base-Base interactions energy: -58.598 where: short stacking energy: -57.184 Base-Backbone interact. energy: -0.263 local terms energy: -70.648232 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -116.418861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.418861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.418861 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -47.947 Base-Backbone interact. energy: -0.072 local terms energy: -68.191142 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -9.182 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -103.888962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.888962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.888962 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.259 local terms energy: -59.657219 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -93.974729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.974729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.974729 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.169 local terms energy: -64.402368 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -92.868237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.868237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.868237 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.185 local terms energy: -49.923148 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -9.952 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -6.476 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -93.968126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.968126 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -36.730 Base-Backbone interact. energy: -0.155 local terms energy: -55.109732 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -80.010427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.010427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.010427 (E_RNA) where: Base-Base interactions energy: -23.308 where: short stacking energy: -22.557 Base-Backbone interact. energy: -0.203 local terms energy: -56.499801 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -78.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.277322 (E_RNA) where: Base-Base interactions energy: -23.013 where: short stacking energy: -22.411 Base-Backbone interact. energy: -0.433 local terms energy: -54.830975 where: bonds (distance) C4'-P energy: -9.531 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -4.541 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -77.148137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.148137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.148137 (E_RNA) where: Base-Base interactions energy: -26.740 where: short stacking energy: -24.577 Base-Backbone interact. energy: -0.091 local terms energy: -50.316944 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -80.159321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.159321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.159321 (E_RNA) where: Base-Base interactions energy: -29.158 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.270 local terms energy: -50.732043 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: 2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -122.849121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.849121 (E_RNA) where: Base-Base interactions energy: -54.675 where: short stacking energy: -52.675 Base-Backbone interact. energy: -0.082 local terms energy: -68.092038 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -120.875396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.875396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.875396 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -45.428 Base-Backbone interact. energy: -0.272 local terms energy: -75.175039 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -106.568403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568403 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.140 local terms energy: -67.280531 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -94.337672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.337672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.337672 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.122 local terms energy: -58.448075 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -5.844 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -99.948769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.948769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.948769 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.689 local terms energy: -68.414592 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -86.841978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841978 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.534 local terms energy: -57.374657 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -88.848859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.848859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.848859 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -31.906 Base-Backbone interact. energy: -0.010 local terms energy: -57.162037 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -81.391409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.391409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.391409 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -30.731 Base-Backbone interact. energy: 0.279 local terms energy: -50.939046 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -77.616650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.616650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.616650 (E_RNA) where: Base-Base interactions energy: -23.790 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.256 local terms energy: -53.570763 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -65.070546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.070546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.070546 (E_RNA) where: Base-Base interactions energy: -19.071 where: short stacking energy: -15.976 Base-Backbone interact. energy: 3.344 local terms energy: -49.343440 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -115.911675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.911675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.911675 (E_RNA) where: Base-Base interactions energy: -45.617 where: short stacking energy: -45.717 Base-Backbone interact. energy: 0.001 local terms energy: -70.295772 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -109.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.985805 (E_RNA) where: Base-Base interactions energy: -42.479 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.174 local terms energy: -67.332877 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -99.299819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.299819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.299819 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.113 local terms energy: -63.112879 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -102.078469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.078469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.078469 (E_RNA) where: Base-Base interactions energy: -40.686 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.159 local terms energy: -61.233346 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -87.580937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.580937 (E_RNA) where: Base-Base interactions energy: -29.388 where: short stacking energy: -28.315 Base-Backbone interact. energy: 0.554 local terms energy: -58.746761 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -90.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.013659 (E_RNA) where: Base-Base interactions energy: -27.407 where: short stacking energy: -27.407 Base-Backbone interact. energy: -0.375 local terms energy: -62.231138 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -93.185799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.185799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.185799 (E_RNA) where: Base-Base interactions energy: -25.243 where: short stacking energy: -25.243 Base-Backbone interact. energy: -0.113 local terms energy: -67.829991 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -5.712 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -73.762470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.762470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.762470 (E_RNA) where: Base-Base interactions energy: -27.529 where: short stacking energy: -27.529 Base-Backbone interact. energy: 2.403 local terms energy: -48.636665 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -8.318 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -75.837563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.837563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.837563 (E_RNA) where: Base-Base interactions energy: -23.893 where: short stacking energy: -22.022 Base-Backbone interact. energy: -0.163 local terms energy: -51.782475 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: 0.884 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -83.950150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950150 (E_RNA) where: Base-Base interactions energy: -32.281 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.224 local terms energy: -51.445044 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: 2.328 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -134.627366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.627366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.627366 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -51.987 Base-Backbone interact. energy: -0.014 local terms energy: -82.626652 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -114.204479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204479 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -41.231 Base-Backbone interact. energy: 0.336 local terms energy: -73.308569 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -96.313597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.313597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.313597 (E_RNA) where: Base-Base interactions energy: -38.295 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.130 local terms energy: -57.888792 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.355 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -92.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.349162 (E_RNA) where: Base-Base interactions energy: -30.529 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.124 local terms energy: -61.696671 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -110.660847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.660847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.660847 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.788 Base-Backbone interact. energy: -0.106 local terms energy: -71.632741 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -83.412599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.412599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.412599 (E_RNA) where: Base-Base interactions energy: -31.467 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.220 local terms energy: -51.725879 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: 0.033 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -81.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.486049 (E_RNA) where: Base-Base interactions energy: -31.362 where: short stacking energy: -31.400 Base-Backbone interact. energy: -0.320 local terms energy: -49.803794 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -9.801 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -85.644173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.644173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.644173 (E_RNA) where: Base-Base interactions energy: -28.599 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.189 local terms energy: -56.857068 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -84.695532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.695532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.695532 (E_RNA) where: Base-Base interactions energy: -21.389 where: short stacking energy: -19.153 Base-Backbone interact. energy: -0.170 local terms energy: -63.137030 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -71.677793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.677793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.677793 (E_RNA) where: Base-Base interactions energy: -25.132 where: short stacking energy: -25.132 Base-Backbone interact. energy: 0.995 local terms energy: -47.541367 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -127.633572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.633572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.633572 (E_RNA) where: Base-Base interactions energy: -53.239 where: short stacking energy: -53.239 Base-Backbone interact. energy: -0.211 local terms energy: -74.183355 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -122.891199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.891199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.891199 (E_RNA) where: Base-Base interactions energy: -46.984 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.167 local terms energy: -75.740165 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -103.252206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252206 (E_RNA) where: Base-Base interactions energy: -34.568 where: short stacking energy: -34.568 Base-Backbone interact. energy: 0.673 local terms energy: -69.357229 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -96.416724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.416724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.416724 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.477 local terms energy: -53.985739 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -9.607 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -9.400 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: 469 Temperature: 1.100000 Total energy: -100.705940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.705940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.705940 (E_RNA) where: Base-Base interactions energy: -35.932 where: short stacking energy: -34.562 Base-Backbone interact. energy: -0.187 local terms energy: -64.587339 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -7.394 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -78.111858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.111858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.111858 (E_RNA) where: Base-Base interactions energy: -16.852 where: short stacking energy: -16.852 Base-Backbone interact. energy: -0.017 local terms energy: -61.243514 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -9.633 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -84.848683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.848683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.848683 (E_RNA) where: Base-Base interactions energy: -22.180 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.254 local terms energy: -62.415173 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -89.872979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.872979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.872979 (E_RNA) where: Base-Base interactions energy: -28.559 where: short stacking energy: -28.559 Base-Backbone interact. energy: -0.089 local terms energy: -61.224745 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -7.329 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -80.624340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.624340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.624340 (E_RNA) where: Base-Base interactions energy: -22.484 where: short stacking energy: -22.484 Base-Backbone interact. energy: -0.061 local terms energy: -58.079794 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.570 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -6.229 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -72.393546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.393546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.393546 (E_RNA) where: Base-Base interactions energy: -22.804 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.215 local terms energy: -49.375130 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -2.144 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -141.807928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.807928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.807928 (E_RNA) where: Base-Base interactions energy: -65.600 where: short stacking energy: -65.600 Base-Backbone interact. energy: -0.004 local terms energy: -76.203408 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -15.527 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -115.442502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.442502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.442502 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.662 local terms energy: -72.673773 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -107.196872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.196872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.196872 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -34.704 Base-Backbone interact. energy: -0.295 local terms energy: -70.721279 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -114.260995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.260995 (E_RNA) where: Base-Base interactions energy: -43.751 where: short stacking energy: -43.751 Base-Backbone interact. energy: 0.429 local terms energy: -70.938467 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -11.932 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: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -91.230031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.230031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.230031 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.104 local terms energy: -56.521765 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -10.385 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -86.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.764238 (E_RNA) where: Base-Base interactions energy: -28.717 where: short stacking energy: -27.391 Base-Backbone interact. energy: -0.328 local terms energy: -57.718950 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -77.516130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.516130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.516130 (E_RNA) where: Base-Base interactions energy: -19.716 where: short stacking energy: -19.916 Base-Backbone interact. energy: -1.154 local terms energy: -56.645718 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -3.893 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: 470 Temperature: 1.250000 Total energy: -88.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.321397 (E_RNA) where: Base-Base interactions energy: -19.873 where: short stacking energy: -19.028 Base-Backbone interact. energy: -0.042 local terms energy: -68.406227 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.820 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -79.119021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.119021 (E_RNA) where: Base-Base interactions energy: -23.275 where: short stacking energy: -23.275 Base-Backbone interact. energy: 0.185 local terms energy: -56.028156 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -5.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -70.075583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.075583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.075583 (E_RNA) where: Base-Base interactions energy: -18.142 where: short stacking energy: -18.142 Base-Backbone interact. energy: -0.039 local terms energy: -51.894747 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -122.928045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.928045 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -47.838 Base-Backbone interact. energy: -0.031 local terms energy: -75.039215 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -11.649 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -111.030267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.030267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.030267 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -38.658 Base-Backbone interact. energy: 2.742 local terms energy: -73.401826 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -106.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.230092 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.632 local terms energy: -71.283425 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -9.919 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -100.537721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.537721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.537721 (E_RNA) where: Base-Base interactions energy: -38.762 where: short stacking energy: -38.762 Base-Backbone interact. energy: -0.140 local terms energy: -61.635226 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -97.885154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.885154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885154 (E_RNA) where: Base-Base interactions energy: -37.898 where: short stacking energy: -37.659 Base-Backbone interact. energy: -0.123 local terms energy: -59.863711 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -7.981 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -84.028910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.028910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.028910 (E_RNA) where: Base-Base interactions energy: -26.519 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.404 local terms energy: -57.105964 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: 2.504 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: 471 Temperature: 1.200000 Total energy: -86.991133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.991133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.991133 (E_RNA) where: Base-Base interactions energy: -29.951 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.038 local terms energy: -57.001945 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -3.411 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -87.806143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806143 (E_RNA) where: Base-Base interactions energy: -35.117 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.011 local terms energy: -52.678808 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -75.805805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.805805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.805805 (E_RNA) where: Base-Base interactions energy: -28.963 where: short stacking energy: -28.366 Base-Backbone interact. energy: -0.028 local terms energy: -46.814159 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -67.488216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.488216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.488216 (E_RNA) where: Base-Base interactions energy: -17.889 where: short stacking energy: -17.889 Base-Backbone interact. energy: -0.126 local terms energy: -49.473201 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -125.477480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.477480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.477480 (E_RNA) where: Base-Base interactions energy: -53.267 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.051 local terms energy: -72.159741 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -14.903 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: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -110.202218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.202218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.202218 (E_RNA) where: Base-Base interactions energy: -43.050 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.150 local terms energy: -67.002807 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -125.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.771242 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.006 local terms energy: -81.727657 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -13.662 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: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -103.935366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.935366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935366 (E_RNA) where: Base-Base interactions energy: -31.166 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.005 local terms energy: -72.764215 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -90.647951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.647951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.647951 (E_RNA) where: Base-Base interactions energy: -25.401 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.132 local terms energy: -65.115180 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -5.011 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -89.635252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.635252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.635252 (E_RNA) where: Base-Base interactions energy: -27.957 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.617 local terms energy: -61.061433 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -84.262939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.262939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.262939 (E_RNA) where: Base-Base interactions energy: -25.956 where: short stacking energy: -25.956 Base-Backbone interact. energy: -1.129 local terms energy: -57.177686 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -78.035220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.035220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.035220 (E_RNA) where: Base-Base interactions energy: -22.525 where: short stacking energy: -22.525 Base-Backbone interact. energy: 0.009 local terms energy: -55.519799 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -5.010 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -76.473947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.473947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.473947 (E_RNA) where: Base-Base interactions energy: -18.674 where: short stacking energy: -18.674 Base-Backbone interact. energy: -0.158 local terms energy: -57.641617 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.168 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -70.898707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.898707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.898707 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -19.734 Base-Backbone interact. energy: -0.159 local terms energy: -51.005439 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -8.902 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -128.839016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.839016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.839016 (E_RNA) where: Base-Base interactions energy: -53.533 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.001 local terms energy: -75.305178 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -15.513 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -126.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.154524 (E_RNA) where: Base-Base interactions energy: -51.748 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.109 local terms energy: -74.297458 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -13.901 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -116.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.336199 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.069 local terms energy: -72.553830 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -105.471459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.471459 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.413 local terms energy: -62.257698 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -90.778012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.778012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.778012 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.896 Base-Backbone interact. energy: -0.143 local terms energy: -57.334361 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -93.554487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.554487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.554487 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.484 local terms energy: -62.925459 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -6.088 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -84.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.775052 (E_RNA) where: Base-Base interactions energy: -22.622 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.019 local terms energy: -62.134366 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -79.215345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.215345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.215345 (E_RNA) where: Base-Base interactions energy: -24.248 where: short stacking energy: -26.548 Base-Backbone interact. energy: 0.312 local terms energy: -55.279215 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -84.798793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.798793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.798793 (E_RNA) where: Base-Base interactions energy: -34.849 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.005 local terms energy: -49.944878 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -70.371456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.371456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.371456 (E_RNA) where: Base-Base interactions energy: -21.392 where: short stacking energy: -21.758 Base-Backbone interact. energy: -0.294 local terms energy: -48.685614 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -122.724725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.724725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.724725 (E_RNA) where: Base-Base interactions energy: -48.845 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.132 local terms energy: -73.748296 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -13.273 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -115.168912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168912 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -47.728 Base-Backbone interact. energy: 1.469 local terms energy: -68.910530 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -104.937411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937411 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -39.985 Base-Backbone interact. energy: 0.337 local terms energy: -62.648762 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -9.654 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -92.926636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.926636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.926636 (E_RNA) where: Base-Base interactions energy: -29.143 where: short stacking energy: -28.861 Base-Backbone interact. energy: -0.152 local terms energy: -63.631249 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -93.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.073285 (E_RNA) where: Base-Base interactions energy: -27.212 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.035 local terms energy: -65.827195 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.954 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: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -84.811273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.811273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.811273 (E_RNA) where: Base-Base interactions energy: -22.573 where: short stacking energy: -22.573 Base-Backbone interact. energy: -0.072 local terms energy: -62.166419 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -84.694975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.694975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.694975 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -24.517 Base-Backbone interact. energy: -0.293 local terms energy: -56.198220 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -2.912 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -83.749436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.749436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.749436 (E_RNA) where: Base-Base interactions energy: -23.108 where: short stacking energy: -23.108 Base-Backbone interact. energy: 0.140 local terms energy: -60.781558 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -78.542432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.542432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.542432 (E_RNA) where: Base-Base interactions energy: -22.262 where: short stacking energy: -22.262 Base-Backbone interact. energy: -0.507 local terms energy: -55.773199 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -1.734 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -75.382979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.382979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.382979 (E_RNA) where: Base-Base interactions energy: -15.198 where: short stacking energy: -15.198 Base-Backbone interact. energy: -0.082 local terms energy: -60.102807 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -1.814 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -114.300564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.300564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.300564 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -42.157 Base-Backbone interact. energy: -0.015 local terms energy: -72.128156 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -10.422 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -101.775456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.775456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.775456 (E_RNA) where: Base-Base interactions energy: -36.221 where: short stacking energy: -36.221 Base-Backbone interact. energy: -0.020 local terms energy: -65.534059 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -102.662971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.662971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.662971 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.205 local terms energy: -69.094752 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -6.619 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -96.035858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.035858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.035858 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -31.684 Base-Backbone interact. energy: -0.354 local terms energy: -63.997444 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -102.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.086298 (E_RNA) where: Base-Base interactions energy: -34.667 where: short stacking energy: -34.667 Base-Backbone interact. energy: -0.125 local terms energy: -67.294155 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -82.845215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.845215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.845215 (E_RNA) where: Base-Base interactions energy: -21.467 where: short stacking energy: -21.012 Base-Backbone interact. energy: -0.243 local terms energy: -61.134360 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -2.218 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -82.405961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.405961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.405961 (E_RNA) where: Base-Base interactions energy: -27.369 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.500 local terms energy: -54.536543 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -1.742 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: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -83.392410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.392410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.392410 (E_RNA) where: Base-Base interactions energy: -25.151 where: short stacking energy: -24.862 Base-Backbone interact. energy: -0.594 local terms energy: -57.648086 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -69.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.587110 (E_RNA) where: Base-Base interactions energy: -15.009 where: short stacking energy: -12.339 Base-Backbone interact. energy: 0.267 local terms energy: -54.844205 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -77.575004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.575004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.575004 (E_RNA) where: Base-Base interactions energy: -27.199 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.035 local terms energy: -50.340310 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -7.914 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -119.421662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.421662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.421662 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.036 local terms energy: -74.012374 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -10.461 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -102.577484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.577484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.577484 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.255 local terms energy: -66.686438 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -110.317969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.317969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.317969 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -42.101 Base-Backbone interact. energy: -0.061 local terms energy: -67.835215 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -8.071 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -111.527115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.527115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.527115 (E_RNA) where: Base-Base interactions energy: -41.352 where: short stacking energy: -41.352 Base-Backbone interact. energy: -0.005 local terms energy: -70.170087 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -91.096556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.096556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.096556 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -32.071 Base-Backbone interact. energy: 1.719 local terms energy: -60.745017 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -96.810944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.810944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.810944 (E_RNA) where: Base-Base interactions energy: -27.915 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.044 local terms energy: -68.851963 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -88.640052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.640052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.640052 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.037 local terms energy: -57.337922 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -83.184126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.184126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.184126 (E_RNA) where: Base-Base interactions energy: -29.033 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.545 local terms energy: -53.606017 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -68.538302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.538302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.538302 (E_RNA) where: Base-Base interactions energy: -16.547 where: short stacking energy: -12.685 Base-Backbone interact. energy: -0.189 local terms energy: -51.802261 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -79.900454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.900454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.900454 (E_RNA) where: Base-Base interactions energy: -27.716 where: short stacking energy: -27.716 Base-Backbone interact. energy: -0.074 local terms energy: -52.110835 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -128.284365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284365 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.161 local terms energy: -75.470396 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -126.319714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.319714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.319714 (E_RNA) where: Base-Base interactions energy: -48.604 where: short stacking energy: -48.604 Base-Backbone interact. energy: -0.163 local terms energy: -77.553503 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -14.869 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -109.267623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.267623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.267623 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.003 local terms energy: -65.146096 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -11.190 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -95.525347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.525347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525347 (E_RNA) where: Base-Base interactions energy: -29.578 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.535 local terms energy: -65.412368 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -5.504 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -95.842328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.842328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842328 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.091 local terms energy: -64.115597 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -3.576 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: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -93.360298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.360298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.360298 (E_RNA) where: Base-Base interactions energy: -37.265 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.419 local terms energy: -55.675943 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -89.797350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.797350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.797350 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -29.263 Base-Backbone interact. energy: -0.090 local terms energy: -59.797369 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -6.239 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: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -84.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.007684 (E_RNA) where: Base-Base interactions energy: -32.539 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.027 local terms energy: -51.441381 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -5.506 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: 477 Temperature: 1.300000 Total energy: -78.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.316070 (E_RNA) where: Base-Base interactions energy: -20.189 where: short stacking energy: -20.189 Base-Backbone interact. energy: -0.284 local terms energy: -57.842816 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -4.878 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -69.626918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.626918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.626918 (E_RNA) where: Base-Base interactions energy: -14.941 where: short stacking energy: -14.941 Base-Backbone interact. energy: 2.263 local terms energy: -56.948497 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: 1.989 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -129.098807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098807 (E_RNA) where: Base-Base interactions energy: -50.330 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.425 local terms energy: -78.343963 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -15.689 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -110.350620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350620 (E_RNA) where: Base-Base interactions energy: -39.402 where: short stacking energy: -34.870 Base-Backbone interact. energy: -0.088 local terms energy: -70.860193 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -101.567979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.567979 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -35.525 Base-Backbone interact. energy: 1.717 local terms energy: -65.676394 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -89.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.204949 (E_RNA) where: Base-Base interactions energy: -28.453 where: short stacking energy: -28.453 Base-Backbone interact. energy: 0.971 local terms energy: -61.722958 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -1.908 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -99.050821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.050821 (E_RNA) where: Base-Base interactions energy: -34.438 where: short stacking energy: -34.438 Base-Backbone interact. energy: -0.247 local terms energy: -64.365740 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -7.292 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -86.788715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.788715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.788715 (E_RNA) where: Base-Base interactions energy: -29.540 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.201 local terms energy: -57.047549 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -1.795 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -87.593139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.593139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.593139 (E_RNA) where: Base-Base interactions energy: -27.642 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.360 local terms energy: -59.591342 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -4.434 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: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -77.836878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.836878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.836878 (E_RNA) where: Base-Base interactions energy: -28.729 where: short stacking energy: -28.540 Base-Backbone interact. energy: -0.090 local terms energy: -49.017685 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -0.993 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -82.633221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.633221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.633221 (E_RNA) where: Base-Base interactions energy: -23.754 where: short stacking energy: -23.003 Base-Backbone interact. energy: -0.242 local terms energy: -58.636854 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -67.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.503554 (E_RNA) where: Base-Base interactions energy: -21.971 where: short stacking energy: -18.545 Base-Backbone interact. energy: -0.737 local terms energy: -44.795168 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -7.903 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -131.662381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.662381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662381 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -52.451 Base-Backbone interact. energy: -0.009 local terms energy: -79.202397 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -117.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.885033 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -42.083 Base-Backbone interact. energy: 0.220 local terms energy: -75.528306 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -114.508094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.508094 (E_RNA) where: Base-Base interactions energy: -46.772 where: short stacking energy: -46.434 Base-Backbone interact. energy: 0.035 local terms energy: -67.771706 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -99.439365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.439365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439365 (E_RNA) where: Base-Base interactions energy: -39.411 where: short stacking energy: -39.411 Base-Backbone interact. energy: -0.109 local terms energy: -59.919698 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -90.134201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134201 (E_RNA) where: Base-Base interactions energy: -35.551 where: short stacking energy: -35.551 Base-Backbone interact. energy: -1.094 local terms energy: -53.489351 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -84.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.389251 (E_RNA) where: Base-Base interactions energy: -25.996 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.098 local terms energy: -58.294755 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -7.228 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -74.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.300460 (E_RNA) where: Base-Base interactions energy: -21.158 where: short stacking energy: -19.477 Base-Backbone interact. energy: -0.634 local terms energy: -52.508182 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -3.026 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -83.428988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.428988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.428988 (E_RNA) where: Base-Base interactions energy: -26.886 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.604 local terms energy: -55.939269 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -81.212608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.212608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.212608 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -30.801 Base-Backbone interact. energy: 0.726 local terms energy: -51.137790 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -70.195341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.195341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.195341 (E_RNA) where: Base-Base interactions energy: -21.228 where: short stacking energy: -21.228 Base-Backbone interact. energy: 0.018 local terms energy: -48.985785 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -117.736166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.736166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.736166 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.050 local terms energy: -69.987448 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -7.004 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -118.680676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.680676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.680676 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -47.332 Base-Backbone interact. energy: -0.093 local terms energy: -71.255261 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -111.029719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.029719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.029719 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.193 local terms energy: -67.318014 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -8.838 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -89.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.061610 (E_RNA) where: Base-Base interactions energy: -27.358 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.122 local terms energy: -61.582192 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -3.474 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -91.399622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.399622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.399622 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.124 local terms energy: -59.104114 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -107.079048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.079048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.079048 (E_RNA) where: Base-Base interactions energy: -41.695 where: short stacking energy: -40.396 Base-Backbone interact. energy: 0.885 local terms energy: -66.269655 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -2.762 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -82.678838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.678838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.678838 (E_RNA) where: Base-Base interactions energy: -25.781 where: short stacking energy: -25.781 Base-Backbone interact. energy: -1.157 local terms energy: -55.740436 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -98.273734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.273734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.273734 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.040 local terms energy: -63.208514 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -76.163181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.163181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.163181 (E_RNA) where: Base-Base interactions energy: -26.441 where: short stacking energy: -26.441 Base-Backbone interact. energy: 0.968 local terms energy: -50.690351 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 2.517 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -65.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.607920 (E_RNA) where: Base-Base interactions energy: -14.337 where: short stacking energy: -14.955 Base-Backbone interact. energy: -0.319 local terms energy: -50.952247 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -122.146613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.146613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.146613 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -47.226 Base-Backbone interact. energy: -0.007 local terms energy: -74.913667 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -15.090 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -124.061536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.061536 (E_RNA) where: Base-Base interactions energy: -49.817 where: short stacking energy: -49.365 Base-Backbone interact. energy: 0.011 local terms energy: -74.255687 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -111.107233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.107233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.107233 (E_RNA) where: Base-Base interactions energy: -41.886 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.806 local terms energy: -68.415200 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -8.438 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -102.349191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349191 (E_RNA) where: Base-Base interactions energy: -34.031 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.747 local terms energy: -67.570966 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -88.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.035983 (E_RNA) where: Base-Base interactions energy: -32.031 where: short stacking energy: -32.031 Base-Backbone interact. energy: -0.614 local terms energy: -55.390889 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -90.723129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.723129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.723129 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.280 local terms energy: -61.113712 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -3.630 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -80.566058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.566058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.566058 (E_RNA) where: Base-Base interactions energy: -24.344 where: short stacking energy: -24.344 Base-Backbone interact. energy: -0.358 local terms energy: -55.863641 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -76.016533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.016533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.016533 (E_RNA) where: Base-Base interactions energy: -21.857 where: short stacking energy: -22.008 Base-Backbone interact. energy: -0.197 local terms energy: -53.962668 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -78.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.792318 (E_RNA) where: Base-Base interactions energy: -20.962 where: short stacking energy: -20.962 Base-Backbone interact. energy: 1.262 local terms energy: -59.091873 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -74.545471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.545471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.545471 (E_RNA) where: Base-Base interactions energy: -25.425 where: short stacking energy: -25.589 Base-Backbone interact. energy: 2.910 local terms energy: -52.030557 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/RNA-d8c1b0d7_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: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -120.588679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.588679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588679 (E_RNA) where: Base-Base interactions energy: -45.342 where: short stacking energy: -45.342 Base-Backbone interact. energy: -0.183 local terms energy: -75.063745 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -14.754 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -124.543791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.543791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.543791 (E_RNA) where: Base-Base interactions energy: -51.380 where: short stacking energy: -51.380 Base-Backbone interact. energy: 0.249 local terms energy: -73.412299 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.570 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -123.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.415125 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -49.919 Base-Backbone interact. energy: -0.006 local terms energy: -73.489349 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -94.735855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.735855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.735855 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -36.375 Base-Backbone interact. energy: -0.172 local terms energy: -58.189231 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -9.661 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -89.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.501070 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -36.624 Base-Backbone interact. energy: 0.235 local terms energy: -53.111375 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -88.732344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.732344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.732344 (E_RNA) where: Base-Base interactions energy: -31.375 where: short stacking energy: -31.375 Base-Backbone interact. energy: 0.057 local terms energy: -57.414409 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -2.684 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -80.649175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.649175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.649175 (E_RNA) where: Base-Base interactions energy: -22.602 where: short stacking energy: -22.602 Base-Backbone interact. energy: -0.380 local terms energy: -57.667031 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -77.864071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.864071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.864071 (E_RNA) where: Base-Base interactions energy: -25.462 where: short stacking energy: -25.462 Base-Backbone interact. energy: -0.015 local terms energy: -52.387541 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -78.939024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.939024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.939024 (E_RNA) where: Base-Base interactions energy: -24.829 where: short stacking energy: -24.981 Base-Backbone interact. energy: 1.517 local terms energy: -55.627477 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -72.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.684044 (E_RNA) where: Base-Base interactions energy: -23.444 where: short stacking energy: -23.395 Base-Backbone interact. energy: -0.146 local terms energy: -49.094421 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -128.819470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.819470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.819470 (E_RNA) where: Base-Base interactions energy: -55.402 where: short stacking energy: -55.402 Base-Backbone interact. energy: 0.639 local terms energy: -74.056219 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -13.030 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -122.586444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.586444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.586444 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -46.240 Base-Backbone interact. energy: -0.001 local terms energy: -76.082464 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -115.103423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.103423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.103423 (E_RNA) where: Base-Base interactions energy: -39.655 where: short stacking energy: -37.844 Base-Backbone interact. energy: -0.039 local terms energy: -75.409114 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -108.813695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.813695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.813695 (E_RNA) where: Base-Base interactions energy: -43.765 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.186 local terms energy: -64.862108 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -90.369659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.369659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.369659 (E_RNA) where: Base-Base interactions energy: -28.516 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.232 local terms energy: -61.621707 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -85.287750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.287750 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.087 local terms energy: -51.862417 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -2.352 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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -87.470689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.470689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.470689 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.210 local terms energy: -55.703679 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -4.071 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -80.864457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.864457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.864457 (E_RNA) where: Base-Base interactions energy: -23.323 where: short stacking energy: -23.323 Base-Backbone interact. energy: -0.137 local terms energy: -57.404632 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -11.187 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -76.868816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.868816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.868816 (E_RNA) where: Base-Base interactions energy: -22.174 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.730 local terms energy: -53.964543 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: 4.213 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -68.597040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.597040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.597040 (E_RNA) where: Base-Base interactions energy: -21.464 where: short stacking energy: -20.544 Base-Backbone interact. energy: -0.296 local terms energy: -46.836894 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -7.656 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)